(2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid

C16H20N2O3 — CID 59453906

IUPAC(2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)O
InChIInChI=1S/C16H20N2O3/c1-3-4-8-12(16(20)21)17-15(19)14-10-11-7-5-6-9-13(11)18(14)2/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1
InChIKeyQGQOHQASLNMQBM-LBPRGKRZSA-N
MW288.35 g/mol
LogP2.55
Rot. Bonds6

About (2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid

(2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid (PubChem CID 59453906) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid
PubChem CID59453906
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)O
InChIInChI=1S/C16H20N2O3/c1-3-4-8-12(16(20)21)17-15(19)14-10-11-7-5-6-9-13(11)18(14)2/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1
InChIKeyQGQOHQASLNMQBM-LBPRGKRZSA-N
XLogP2.55
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-[[(2R)-2-acetylcyclopentyl]amino]-1-oxohexan-2-yl]-1-methylindole-2-carboxamide
CID 59453796
N-[(2S)-1-[[(1S,2R)-2-acetylcyclopentyl]amino]-1-oxohexan-2-yl]-1-methylindole-2-carboxamide
CID 59453871
1-methyl-N-(3-methylbutan-2-yl)indole-2-carboxamide
CID 18712124
3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid
CID 118985938
(2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid
CID 107144524
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide
CID 140510216
2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid
CID 4902610
methyl 2-[(1-methylindole-2-carbonyl)amino]propanoate
CID 56737895
2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 4908367
(2S)-2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]hexanoic acid
CID 120614637
3-(4-fluorophenyl)-3-[(1-methylindole-2-carbonyl)amino]propanoic acid
CID 167977206
(2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 91639240

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid (CID 59453906) is (2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid is CCCC[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)O.
What is the InChIKey of (2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid?
The InChIKey is QGQOHQASLNMQBM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-4-8-12(16(20)21)17-15(19)14-10-11-7-5-6-9-13(11)18(14)2/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid?
(2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 59453906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).