3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid

C14H16N2O3 — CID 29032978

IUPAC3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid
SMILESCc1[nH]c2ccc(C(=O)NCCC(=O)O)cc2c1C
InChIInChI=1S/C14H16N2O3/c1-8-9(2)16-12-4-3-10(7-11(8)12)14(19)15-6-5-13(17)18/h3-4,7,16H,5-6H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyXQBCATHZBZXPTH-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.99
Rot. Bonds4

About 3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid

3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid (PubChem CID 29032978) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid
PubChem CID29032978
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid
SMILESCc1[nH]c2ccc(C(=O)NCCC(=O)O)cc2c1C
InChIInChI=1S/C14H16N2O3/c1-8-9(2)16-12-4-3-10(7-11(8)12)14(19)15-6-5-13(17)18/h3-4,7,16H,5-6H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyXQBCATHZBZXPTH-UHFFFAOYSA-N
XLogP1.99
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-2-methylbutanoic acid
CID 80537291
N-(4-aminobutyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 61258712
N-(3-hydroxy-4-methylpentyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 111461060
N-(2-amino-2-methylpropyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 115303315
N-(2-cyclopentylethyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 60732092
N-[2-[cyclopropyl(methyl)amino]ethyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 47799154
N-[2-(4-chlorophenoxy)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 30503002
3-[(2,5-dimethyl-1H-indole-3-carbonyl)amino]propanoic acid
CID 110835922
N-[2-(diethylamino)-2-oxoethyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 48503245
2,3-dimethyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-5-carboxamide
CID 46412846
N',N',2,3-tetramethyl-1H-indole-5-carbohydrazide
CID 78911937
2,3-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1H-indole-5-carboxamide
CID 103775042

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid (CID 29032978) is 3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid is Cc1[nH]c2ccc(C(=O)NCCC(=O)O)cc2c1C.
What is the InChIKey of 3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid?
The InChIKey is XQBCATHZBZXPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-8-9(2)16-12-4-3-10(7-11(8)12)14(19)15-6-5-13(17)18/h3-4,7,16H,5-6H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid?
3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 29032978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).