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Amino-(1-methyl-1H-indol-3-YL)-acetic acid

PubChem CID
3450525
Structure
Amino-(1-methyl-1H-indol-3-YL)-acetic acid_small.png
Amino-(1-methyl-1H-indol-3-YL)-acetic acid_3D_Structure.png
Molecular Formula
Synonyms
  • AMINO-(1-METHYL-1H-INDOL-3-YL)-ACETIC ACID
  • 1000058-38-7
  • 2-amino-2-(1-methylindol-3-yl)acetic Acid
  • DTXSID50392588
  • 2-amino-2-(1-methyl-1H-indol-3-yl)acetic acid
Molecular Weight
204.22 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-09-08
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Amino-(1-methyl-1H-indol-3-YL)-acetic acid.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-DL-nTrp(Me)-OH
Sequence
X
HELM
PEPTIDE1{[Cn1cc(c2c1cccc2)C(C(=O)O)N]}$$$$
IUPAC
N1-methyl-DL-nortryptophan

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-amino-2-(1-methylindol-3-yl)acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C11H12N2O2/c1-13-6-8(10(12)11(14)15)7-4-2-3-5-9(7)13/h2-6,10H,12H2,1H3,(H,14,15)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

BQGLTWZZGBBPGT-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 SMILES

CN1C=C(C2=CC=CC=C21)C(C(=O)O)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C11H12N2O2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

3.3 Other Identifiers

3.3.1 CAS

1000058-38-7

3.3.2 DSSTox Substance ID

3.3.3 Nikkaji Number

3.3.4 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
204.22 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
2
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
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
204.089877630 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
204.089877630 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
68.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
257
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
1
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)

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Thieme References

8 Information Sources

CONTENTS