3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid

C12H12N2O4 — CID 22669189

IUPAC3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
SMILESNC(Cc1c[nH]c2ccc(C(=O)O)cc12)C(=O)O
InChIInChI=1S/C12H12N2O4/c13-9(12(17)18)4-7-5-14-10-2-1-6(11(15)16)3-8(7)10/h1-3,5,9,14H,4,13H2,(H,15,16)(H,17,18)
InChIKeyMYWSUGQAYVCXSM-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.82
Rot. Bonds4

About 3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid

3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid (PubChem CID 22669189) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
PubChem CID22669189
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
SMILESNC(Cc1c[nH]c2ccc(C(=O)O)cc12)C(=O)O
InChIInChI=1S/C12H12N2O4/c13-9(12(17)18)4-7-5-14-10-2-1-6(11(15)16)3-8(7)10/h1-3,5,9,14H,4,13H2,(H,15,16)(H,17,18)
InChIKeyMYWSUGQAYVCXSM-UHFFFAOYSA-N
XLogP0.82
TPSA116.41 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449
(2S)-2-amino-3-(5-nitroso-1H-indol-3-yl)propanoic acid
CID 174880510
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 25111495
2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 86104362
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
3-ethyl-1H-indole-5-carboxylic acid
CID 70338709

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid?
The IUPAC name of 3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid (CID 22669189) is 3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid is NC(Cc1c[nH]c2ccc(C(=O)O)cc12)C(=O)O.
What is the InChIKey of 3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid?
The InChIKey is MYWSUGQAYVCXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c13-9(12(17)18)4-7-5-14-10-2-1-6(11(15)16)3-8(7)10/h1-3,5,9,14H,4,13H2,(H,15,16)(H,17,18).
What are the key properties of 3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid?
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 0.82, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid is sourced from PubChem (CID 22669189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).