(3R)-3-[6-cyano-3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid

C28H23FN4O3 — CID 59497394

IUPAC(3R)-3-[6-cyano-3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1cccc2c1c(Cn1c(=O)n([C@H](CC(=O)O)c3ccc(F)cc3)c3cc(C#N)ccc31)cn2C
InChIInChI=1S/C28H23FN4O3/c1-17-4-3-5-23-27(17)20(15-31(23)2)16-32-22-11-6-18(14-30)12-25(22)33(28(32)36)24(13-26(34)35)19-7-9-21(29)10-8-19/h3-12,15,24H,13,16H2,1-2H3,(H,34,35)/t24-/m1/s1
InChIKeyNFNPKNDAHMLMPC-XMMPIXPASA-N
MW482.52 g/mol
LogP4.73
Rot. Bonds6

About (3R)-3-[6-cyano-3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid

(3R)-3-[6-cyano-3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 59497394) has the molecular formula C28H23FN4O3 and a molecular weight of 482.52 g/mol. Its IUPAC name is (3R)-3-[6-cyano-3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[6-cyano-3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid
PubChem CID59497394
Molecular FormulaC28H23FN4O3
Molecular Weight482.52 g/mol
Exact Mass482.18
IUPAC Name(3R)-3-[6-cyano-3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1cccc2c1c(Cn1c(=O)n([C@H](CC(=O)O)c3ccc(F)cc3)c3cc(C#N)ccc31)cn2C
InChIInChI=1S/C28H23FN4O3/c1-17-4-3-5-23-27(17)20(15-31(23)2)16-32-22-11-6-18(14-30)12-25(22)33(28(32)36)24(13-26(34)35)19-7-9-21(29)10-8-19/h3-12,15,24H,13,16H2,1-2H3,(H,34,35)/t24-/m1/s1
InChIKeyNFNPKNDAHMLMPC-XMMPIXPASA-N
XLogP4.73
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.73
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-3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (3R)-3-[6-cyano-3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid (CID 59497394) is (3R)-3-[6-cyano-3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[6-cyano-3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (3R)-3-[6-cyano-3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid is Cc1cccc2c1c(Cn1c(=O)n([C@H](CC(=O)O)c3ccc(F)cc3)c3cc(C#N)ccc31)cn2C.
What is the InChIKey of (3R)-3-[6-cyano-3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is NFNPKNDAHMLMPC-XMMPIXPASA-N. The full InChI is InChI=1S/C28H23FN4O3/c1-17-4-3-5-23-27(17)20(15-31(23)2)16-32-22-11-6-18(14-30)12-25(22)33(28(32)36)24(13-26(34)35)19-7-9-21(29)10-8-19/h3-12,15,24H,13,16H2,1-2H3,(H,34,35)/t24-/m1/s1.
What are the key properties of (3R)-3-[6-cyano-3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid?
(3R)-3-[6-cyano-3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 482.52 g/mol, XLogP of 4.73, 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-3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 59497394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).