2-[2-(Hydroxymethyl)benzimidazol-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID
4882612
Structure
Molecular Formula
Synonyms
- MLS001004168
- CHEMBL1337498
- HMS1737N03
- HMS2758B13
- AKOS033946974
Molecular Weight
297.35 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-09-17
- Modify:2025-02-01
Chemical Structure Depiction
2-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C17H19N3O2/c1-11-8-13(12(2)19(11)3)16(22)9-20-15-7-5-4-6-14(15)18-17(20)10-21/h4-8,21H,9-10H2,1-3H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
MPBVQQZKUYGALU-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC1=CC(=C(N1C)C)C(=O)CN2C3=CC=CC=C3N=C2CO
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C17H19N3O2
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
297.35 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
1.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
297.147726857 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
297.147726857 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
60.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
417
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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 2011.04.04)
>44.6 [ug/mL] (The mean of the results at pH 7.4)
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Burnham Center for Chemical Genomics
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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