(3R)-3-[6-cyano-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid

C29H25FN4O3 — CID 59497252

IUPAC(3R)-3-[6-cyano-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1cc(C)c2c(Cn3c(=O)n([C@H](CC(=O)O)c4ccc(F)cc4)c4cc(C#N)ccc43)cn(C)c2c1
InChIInChI=1S/C29H25FN4O3/c1-17-10-18(2)28-21(15-32(3)26(28)11-17)16-33-23-9-4-19(14-31)12-25(23)34(29(33)37)24(13-27(35)36)20-5-7-22(30)8-6-20/h4-12,15,24H,13,16H2,1-3H3,(H,35,36)/t24-/m1/s1
InChIKeyNBEGXQPIHZWVOG-XMMPIXPASA-N
MW496.54 g/mol
LogP5.03
Rot. Bonds6

About (3R)-3-[6-cyano-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid

(3R)-3-[6-cyano-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 59497252) has the molecular formula C29H25FN4O3 and a molecular weight of 496.54 g/mol. Its IUPAC name is (3R)-3-[6-cyano-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[6-cyano-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid
PubChem CID59497252
Molecular FormulaC29H25FN4O3
Molecular Weight496.54 g/mol
Exact Mass496.19
IUPAC Name(3R)-3-[6-cyano-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1cc(C)c2c(Cn3c(=O)n([C@H](CC(=O)O)c4ccc(F)cc4)c4cc(C#N)ccc43)cn(C)c2c1
InChIInChI=1S/C29H25FN4O3/c1-17-10-18(2)28-21(15-32(3)26(28)11-17)16-33-23-9-4-19(14-31)12-25(23)34(29(33)37)24(13-27(35)36)20-5-7-22(30)8-6-20/h4-12,15,24H,13,16H2,1-3H3,(H,35,36)/t24-/m1/s1
InChIKeyNBEGXQPIHZWVOG-XMMPIXPASA-N
XLogP5.03
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-cyano-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (3R)-3-[6-cyano-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid (CID 59497252) is (3R)-3-[6-cyano-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[6-cyano-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (3R)-3-[6-cyano-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid is Cc1cc(C)c2c(Cn3c(=O)n([C@H](CC(=O)O)c4ccc(F)cc4)c4cc(C#N)ccc43)cn(C)c2c1.
What is the InChIKey of (3R)-3-[6-cyano-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is NBEGXQPIHZWVOG-XMMPIXPASA-N. The full InChI is InChI=1S/C29H25FN4O3/c1-17-10-18(2)28-21(15-32(3)26(28)11-17)16-33-23-9-4-19(14-31)12-25(23)34(29(33)37)24(13-27(35)36)20-5-7-22(30)8-6-20/h4-12,15,24H,13,16H2,1-3H3,(H,35,36)/t24-/m1/s1.
What are the key properties of (3R)-3-[6-cyano-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid?
(3R)-3-[6-cyano-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 496.54 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[6-cyano-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 59497252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).