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

C27H24FN3O3 — CID 59497663

IUPAC(3R)-3-[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)c3ccccc31)cn2C
InChIInChI=1S/C27H24FN3O3/c1-17-6-5-9-23-26(17)19(15-29(23)2)16-30-21-7-3-4-8-22(21)31(27(30)34)24(14-25(32)33)18-10-12-20(28)13-11-18/h3-13,15,24H,14,16H2,1-2H3,(H,32,33)/t24-/m1/s1
InChIKeyHFIGFQURFUSPNH-XMMPIXPASA-N
MW457.51 g/mol
LogP4.85
Rot. Bonds6

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

(3R)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 59497663) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is (3R)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid
PubChem CID59497663
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name(3R)-3-[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)c3ccccc31)cn2C
InChIInChI=1S/C27H24FN3O3/c1-17-6-5-9-23-26(17)19(15-29(23)2)16-30-21-7-3-4-8-22(21)31(27(30)34)24(14-25(32)33)18-10-12-20(28)13-11-18/h3-13,15,24H,14,16H2,1-2H3,(H,32,33)/t24-/m1/s1
InChIKeyHFIGFQURFUSPNH-XMMPIXPASA-N
XLogP4.85
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (3R)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid (CID 59497663) is (3R)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (3R)-3-[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)c3ccccc31)cn2C.
What is the InChIKey of (3R)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is HFIGFQURFUSPNH-XMMPIXPASA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-17-6-5-9-23-26(17)19(15-29(23)2)16-30-21-7-3-4-8-22(21)31(27(30)34)24(14-25(32)33)18-10-12-20(28)13-11-18/h3-13,15,24H,14,16H2,1-2H3,(H,32,33)/t24-/m1/s1.
What are the key properties of (3R)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid?
(3R)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 457.51 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 59497663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).