2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid

C15H18N2O3S — CID 163043957

IUPAC2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cccc2c1ccn2C)C(=O)O
InChIInChI=1S/C15H18N2O3S/c1-17-8-6-10-11(4-3-5-13(10)17)14(18)16-12(15(19)20)7-9-21-2/h3-6,8,12H,7,9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyCMWIISBOYVAGSC-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.11
Rot. Bonds6

About 2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 163043957) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID163043957
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cccc2c1ccn2C)C(=O)O
InChIInChI=1S/C15H18N2O3S/c1-17-8-6-10-11(4-3-5-13(10)17)14(18)16-12(15(19)20)7-9-21-2/h3-6,8,12H,7,9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyCMWIISBOYVAGSC-UHFFFAOYSA-N
XLogP2.11
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[(1-methylindole-4-carbonyl)amino]pentanoic acid
CID 162868036
(2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 126446498
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
(2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 67365051
(2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid
CID 67364924
4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid
CID 2778555
(2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104906339
(2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 126446245
(2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid
CID 67644026
2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 56920071
(2R)-2-[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 2307063

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 163043957) is 2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1cccc2c1ccn2C)C(=O)O.
What is the InChIKey of 2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CMWIISBOYVAGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-17-8-6-10-11(4-3-5-13(10)17)14(18)16-12(15(19)20)7-9-21-2/h3-6,8,12H,7,9H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 306.39 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 163043957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).