N-benzyl-1-pentyl-1H-indole-3-carboxamide
PubChem CID
2227769
Structure
Molecular Formula
Synonyms
- 695213-59-3
- N-benzyl-1-pentyl-1H-indole-3-carboxamide
- SDB-006
- 1H-Indole-3-carboxamide, 1-pentyl-N-(phenylmethyl)-
- N-benzyl-1-pentylindole-3-carboxamide
Molecular Weight
320.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-07-15
- Modify:2025-01-25
Chemical Structure Depiction
N-benzyl-1-pentylindole-3-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C21H24N2O/c1-2-3-9-14-23-16-19(18-12-7-8-13-20(18)23)21(24)22-15-17-10-5-4-6-11-17/h4-8,10-13,16H,2-3,9,14-15H2,1H3,(H,22,24)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
OLACYTSBFXCDOH-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCN1C=C(C2=CC=CC=C21)C(=O)NCC3=CC=CC=C3
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C21H24N2O
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 695213-59-3
- N-benzyl-1-pentyl-1H-indole-3-carboxamide
- SDB-006
- 1H-Indole-3-carboxamide, 1-pentyl-N-(phenylmethyl)-
- N-benzyl-1-pentylindole-3-carboxamide
- UNII-MM02A5A302
- MM02A5A302
- 1-Pentyl-N-(phenylmethyl)-1H-indole-3-carboxamide
- OLACYTSBFXCDOH-UHFFFAOYSA-N
- DTXSID501009997
- STK734901
- AKOS001729980
- DB-216199
- NS00017630
- 1H-Indole-3-carboxylic acid, 1-pentyl-, benzylamide
- Q15410205
- 1H-Indole-3-carboxamide, 1-pentyl-N-(phenylmethyl)-; SDB-006; N-Benzyl-1-pentyl-1H-indol-3-carboxamide
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
320.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
320.188863393 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
320.188863393 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
34 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
391
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds
S58 | PSYCHOCANNAB | Synthetic Cannabinoids and Psychoactive Compounds | DOI:10.5281/zenodo.3247723
NIST Number
304844
Library
Main library
Total Peaks
213
m/z Top Peak
214
m/z 2nd Highest
320
m/z 3rd Highest
144
Thumbnail
Instrument Name
Bio-Rad FTS
Technique
KBr0
Source of Spectrum
Forensic Spectral Research
Source of Sample
Cayman Chemical Company
Catalog Number
<a href=https://www.caymanchem.com/product/15156>15156</a>
Lot Number
0454293-10
Copyright
Copyright © 2012-2024 John Wiley & Sons, Inc. All Rights Reserved.
Instrument Name
Bio-Rad FTS
Technique
ATR-Neat (DuraSamplIR II)
Source of Spectrum
Forensic Spectral Research
Source of Sample
Cayman Chemical Company
Catalog Number
<a href=https://www.caymanchem.com/product/15156>15156</a>
Lot Number
0454293-10
Copyright
Copyright © 2014-2024 John Wiley & Sons, Inc. All Rights Reserved.
Instrument Name
HP 5890 Series II / HP 5965B (GC/IRD)
Technique
Vapor Phase
Source of Spectrum
Forensic Spectral Research
Source of Sample
Cayman Chemical Company
Catalog Number
<a href=https://www.caymanchem.com/product/15156>15156</a>
Lot Number
0454293-10
Copyright
Copyright © 2022-2024 John Wiley & Sons, Inc. All Rights Reserved.
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=OLACYTSBFXCDOH-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/1-Pentyl-N-(phenylmethyl)-1H-indole-3-carboxamidehttps://commonchemistry.cas.org/detail?cas_rn=695213-59-3
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox1-Pentyl-N-(phenylmethyl)-1H-indole-3-carboxamidehttps://comptox.epa.gov/dashboard/DTXSID501009997CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law1H-Indole-3-carboxylic acid, 1-pentyl-, benzylamidehttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/SDB-006NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- Springer Nature
- Wikidata
- Wikipedia
- PubChem
- PATENTSCOPE (WIPO)SID 440660483https://pubchem.ncbi.nlm.nih.gov/substance/440660483
- NCBI
CONTENTS