2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid

C15H18N2O3 — CID 65220172

IUPAC2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)c1ccc2[nH]ccc2c1)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-9(2)12(15(19)20)8-17-14(18)11-3-4-13-10(7-11)5-6-16-13/h3-7,9,12,16H,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRTCZXWZADSTEMR-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.25
Rot. Bonds5

About 2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid

2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid (PubChem CID 65220172) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid
PubChem CID65220172
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)c1ccc2[nH]ccc2c1)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-9(2)12(15(19)20)8-17-14(18)11-3-4-13-10(7-11)5-6-16-13/h3-7,9,12,16H,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRTCZXWZADSTEMR-UHFFFAOYSA-N
XLogP2.25
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic 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

3-methyl-2-[[(2-oxo-1H-pyridine-4-carbonyl)amino]methyl]butanoic acid
CID 114039657
2-[(1H-indole-5-carbonylamino)methyl]pentanoic acid
CID 65223413
N-(3-methyl-2-propan-2-ylbutyl)-1H-indole-6-carboxamide
CID 102907607
N-(2-cyclopropyl-2-hydroxyethyl)-1H-indole-5-carboxamide
CID 55257824
N-(2-amino-2-methylpropyl)-1H-indole-5-carboxamide
CID 113282701
N-prop-2-ynyl-1H-indole-5-carboxamide
CID 63717307
N-(3-methylbutan-2-yl)-1H-indole-5-carboxamide
CID 63718611
(2R,3S)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid
CID 129381852
4-[(1H-indole-5-carbonylamino)methyl]benzoic acid
CID 141342691
(2S,3R)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid
CID 129381849
N-[(2S)-2-phenylpropyl]-1H-indole-6-carboxamide
CID 39704482
(2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid
CID 7096551

Frequently Asked Questions

What is the IUPAC name of 2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid (CID 65220172) is 2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)c1ccc2[nH]ccc2c1)C(=O)O.
What is the InChIKey of 2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid?
The InChIKey is RTCZXWZADSTEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9(2)12(15(19)20)8-17-14(18)11-3-4-13-10(7-11)5-6-16-13/h3-7,9,12,16H,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid?
2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65220172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).