3-methyl-4-[(2-methyl-1H-indole-3-carbonyl)amino]butanoic acid

C15H18N2O3 — CID 81063960

IUPAC3-methyl-4-[(2-methyl-1H-indole-3-carbonyl)amino]butanoic acid
SMILESCc1[nH]c2ccccc2c1C(=O)NCC(C)CC(=O)O
InChIInChI=1S/C15H18N2O3/c1-9(7-13(18)19)8-16-15(20)14-10(2)17-12-6-4-3-5-11(12)14/h3-6,9,17H,7-8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyLYKNGLHPCKFTBL-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.32
Rot. Bonds5

About 3-methyl-4-[(2-methyl-1H-indole-3-carbonyl)amino]butanoic acid

3-methyl-4-[(2-methyl-1H-indole-3-carbonyl)amino]butanoic acid (PubChem CID 81063960) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-methyl-4-[(2-methyl-1H-indole-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-methyl-1H-indole-3-carbonyl)amino]butanoic acid
PubChem CID81063960
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-methyl-4-[(2-methyl-1H-indole-3-carbonyl)amino]butanoic acid
SMILESCc1[nH]c2ccccc2c1C(=O)NCC(C)CC(=O)O
InChIInChI=1S/C15H18N2O3/c1-9(7-13(18)19)8-16-15(20)14-10(2)17-12-6-4-3-5-11(12)14/h3-6,9,17H,7-8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyLYKNGLHPCKFTBL-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]pentanoic acid
CID 81066281
2-methoxy-3-[(2-methyl-1H-indole-3-carbonyl)amino]propanoic acid
CID 106107981
5-[(2-methyl-1H-indole-3-carbonyl)amino]hexanoic acid
CID 82845531
N-(2-hydroxy-2-phenylpropyl)-2-methyl-1H-indole-3-carboxamide
CID 111825055
N-[(1S)-2-hydroxy-1-phenylethyl]-2-methyl-1H-indole-3-carboxamide
CID 110001950
4-benzamido-3-methylbutanoic acid
CID 81064617
N,2-dimethyl-1H-indole-3-carboxamide
CID 20800690
N-(2-bromoprop-2-enyl)-2-methyl-1H-indole-3-carboxamide
CID 47438912
2-[(2-methyl-1H-indole-3-carbonyl)amino]oxyacetic acid
CID 63930965
N-(cyclopropylmethyl)-2-methyl-1H-indole-3-carboxamide
CID 34829550
(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2405282
3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 81064080

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methyl-1H-indole-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(2-methyl-1H-indole-3-carbonyl)amino]butanoic acid (CID 81063960) is 3-methyl-4-[(2-methyl-1H-indole-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(2-methyl-1H-indole-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(2-methyl-1H-indole-3-carbonyl)amino]butanoic acid is Cc1[nH]c2ccccc2c1C(=O)NCC(C)CC(=O)O.
What is the InChIKey of 3-methyl-4-[(2-methyl-1H-indole-3-carbonyl)amino]butanoic acid?
The InChIKey is LYKNGLHPCKFTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9(7-13(18)19)8-16-15(20)14-10(2)17-12-6-4-3-5-11(12)14/h3-6,9,17H,7-8H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-methyl-4-[(2-methyl-1H-indole-3-carbonyl)amino]butanoic acid?
3-methyl-4-[(2-methyl-1H-indole-3-carbonyl)amino]butanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methyl-1H-indole-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 81063960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).