(2S,3S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid

C15H17FN2O3 — CID 119194117

IUPAC(2S,3S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)C(NC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)O
InChIInChI=1S/C15H17FN2O3/c1-3-8(2)13(15(20)21)18-14(19)12-7-9-6-10(16)4-5-11(9)17-12/h4-8,13,17H,3H2,1-2H3,(H,18,19)(H,20,21)/t8-,13?/m0/s1
InChIKeyYPOABZGFYHIQIF-OADYLZGLSA-N
MW292.31 g/mol
LogP2.54
Rot. Bonds5

About (2S,3S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 119194117) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is (2S,3S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
PubChem CID119194117
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name(2S,3S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)C(NC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)O
InChIInChI=1S/C15H17FN2O3/c1-3-8(2)13(15(20)21)18-14(19)12-7-9-6-10(16)4-5-11(9)17-12/h4-8,13,17H,3H2,1-2H3,(H,18,19)(H,20,21)/t8-,13?/m0/s1
InChIKeyYPOABZGFYHIQIF-OADYLZGLSA-N
XLogP2.54
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-N-(1-phenylethyl)-1H-indole-2-carboxamide
CID 4910187
(2S,3S)-2-[(4,5-dimethyl-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
CID 119194097
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]-5-fluoro-1H-indole-2-carboxamide
CID 46414828
(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid
CID 61172002
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid
CID 113281512
(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid
CID 63050156
5-fluoro-N-[(1R)-1-(3-fluorophenyl)ethyl]-1H-indole-2-carboxamide
CID 25487390
2-[[(5-fluoro-1H-indole-2-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 119253265
(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 61173591
(2S)-3-methyl-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid
CID 65101335
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-fluoro-1H-indole-2-carboxamide
CID 39983681

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid (CID 119194117) is (2S,3S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid is CC[C@H](C)C(NC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is YPOABZGFYHIQIF-OADYLZGLSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-3-8(2)13(15(20)21)18-14(19)12-7-9-6-10(16)4-5-11(9)17-12/h4-8,13,17H,3H2,1-2H3,(H,18,19)(H,20,21)/t8-,13?/m0/s1.
What are the key properties of (2S,3S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 292.31 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 119194117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).