2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid

C15H17FN2O3S — CID 4908367

IUPAC2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc2cc(F)ccc2n1C)C(=O)O
InChIInChI=1S/C15H17FN2O3S/c1-18-12-4-3-10(16)7-9(12)8-13(18)14(19)17-11(15(20)21)5-6-22-2/h3-4,7-8,11H,5-6H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyJECDKWTTWSSGRQ-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.25
Rot. Bonds6

About 2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 4908367) has the molecular formula C15H17FN2O3S and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID4908367
Molecular FormulaC15H17FN2O3S
Molecular Weight324.38 g/mol
Exact Mass324.09
IUPAC Name2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc2cc(F)ccc2n1C)C(=O)O
InChIInChI=1S/C15H17FN2O3S/c1-18-12-4-3-10(16)7-9(12)8-13(18)14(19)17-11(15(20)21)5-6-22-2/h3-4,7-8,11H,5-6H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyJECDKWTTWSSGRQ-UHFFFAOYSA-N
XLogP2.25
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
CID 4905657
2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid
CID 4902610
N-butan-2-yl-5-fluoro-1-methylindole-2-carboxamide
CID 110848424
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 4964698
2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 115298397
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 4908213
1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
CID 4871395
(2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 91639240
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 4964417
(2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid
CID 59453906
(2S)-2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153458

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 4908367) is 2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1cc2cc(F)ccc2n1C)C(=O)O.
What is the InChIKey of 2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is JECDKWTTWSSGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3S/c1-18-12-4-3-10(16)7-9(12)8-13(18)14(19)17-11(15(20)21)5-6-22-2/h3-4,7-8,11H,5-6H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 4908367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).