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

C27H24FN3O3 — CID 59497393

IUPAC3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(3-fluorophenyl)propanoic acid
SMILESCc1cccc2c1c(Cn1c(=O)n(C(CC(=O)O)c3cccc(F)c3)c3ccccc31)cn2C
InChIInChI=1S/C27H24FN3O3/c1-17-7-5-12-23-26(17)19(15-29(23)2)16-30-21-10-3-4-11-22(21)31(27(30)34)24(14-25(32)33)18-8-6-9-20(28)13-18/h3-13,15,24H,14,16H2,1-2H3,(H,32,33)
InChIKeyFADBCSAZPDYUBB-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.85
Rot. Bonds6

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

3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(3-fluorophenyl)propanoic acid (PubChem CID 59497393) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(3-fluorophenyl)propanoic acid
PubChem CID59497393
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(3-fluorophenyl)propanoic acid
SMILESCc1cccc2c1c(Cn1c(=O)n(C(CC(=O)O)c3cccc(F)c3)c3ccccc31)cn2C
InChIInChI=1S/C27H24FN3O3/c1-17-7-5-12-23-26(17)19(15-29(23)2)16-30-21-10-3-4-11-22(21)31(27(30)34)24(14-25(32)33)18-8-6-9-20(28)13-18/h3-13,15,24H,14,16H2,1-2H3,(H,32,33)
InChIKeyFADBCSAZPDYUBB-UHFFFAOYSA-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 3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of 3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(3-fluorophenyl)propanoic acid (CID 59497393) is 3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(3-fluorophenyl)propanoic acid is Cc1cccc2c1c(Cn1c(=O)n(C(CC(=O)O)c3cccc(F)c3)c3ccccc31)cn2C.
What is the InChIKey of 3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(3-fluorophenyl)propanoic acid?
The InChIKey is FADBCSAZPDYUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-17-7-5-12-23-26(17)19(15-29(23)2)16-30-21-10-3-4-11-22(21)31(27(30)34)24(14-25(32)33)18-8-6-9-20(28)13-18/h3-13,15,24H,14,16H2,1-2H3,(H,32,33).
What are the key properties of 3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(3-fluorophenyl)propanoic acid?
3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(3-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 3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 59497393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).