3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid

C15H18N2O3 — CID 118985938

IUPAC3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid
SMILESCC(C)C(NC(=O)c1cc2ccccc2n1C)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-9(2)13(15(19)20)16-14(18)12-8-10-6-4-5-7-11(10)17(12)3/h4-9,13H,1-3H3,(H,16,18)(H,19,20)
InChIKeyINDQPITXWQPCCU-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.02
Rot. Bonds4

About 3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid

3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid (PubChem CID 118985938) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid
PubChem CID118985938
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid
SMILESCC(C)C(NC(=O)c1cc2ccccc2n1C)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-9(2)13(15(19)20)16-14(18)12-8-10-6-4-5-7-11(10)17(12)3/h4-9,13H,1-3H3,(H,16,18)(H,19,20)
InChIKeyINDQPITXWQPCCU-UHFFFAOYSA-N
XLogP2.02
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-N-(3-methylbutan-2-yl)indole-2-carboxamide
CID 18712124
(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid
CID 7596177
methyl 2-[(1-methylindole-2-carbonyl)amino]propanoate
CID 56737895
(2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid
CID 59453906
2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid
CID 4839787
N-[(1R)-1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-1-methylindole-2-carboxamide
CID 58417663
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 4964417
N-[(2S)-1-[[(2S)-4-(2-carbamoylhydrazinyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-methylindole-2-carboxamide
CID 86583995
2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 4838501
N'-(2-bromopropanoyl)-1-methylindole-2-carbohydrazide
CID 10782216
N-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide
CID 146123058
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-methylindole-2-carboxamide
CID 75903083

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid (CID 118985938) is 3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid is CC(C)C(NC(=O)c1cc2ccccc2n1C)C(=O)O.
What is the InChIKey of 3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid?
The InChIKey is INDQPITXWQPCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9(2)13(15(19)20)16-14(18)12-8-10-6-4-5-7-11(10)17(12)3/h4-9,13H,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid?
3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 118985938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).