(3R)-3-(4-methoxyphenyl)-3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]propanoic acid

C28H27N3O4 — CID 67358426

About (3R)-3-(4-methoxyphenyl)-3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]propanoic acid

(3R)-3-(4-methoxyphenyl)-3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]propanoic acid (PubChem CID 67358426) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is (3R)-3-(4-methoxyphenyl)-3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-(4-methoxyphenyl)-3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]propanoic acid
• PubChem CID: 67358426
• Molecular Formula: C28H27N3O4
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.20
• IUPAC Name: (3R)-3-(4-methoxyphenyl)-3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]propanoic acid
• SMILES: COc1ccc([C@@H](CC(=O)O)n2c(=O)n(C(C)c3c[nH]c4cccc(C)c34)c3ccccc32)cc1
• InChI: InChI=1S/C28H27N3O4/c1-17-7-6-8-22-27(17)21(16-29-22)18(2)30-23-9-4-5-10-24(23)31(28(30)34)25(15-26(32)33)19-11-13-20(35-3)14-12-19/h4-14,16,18,25,29H,15H2,1-3H3,(H,32,33)/t18?,25-/m1/s1
• InChIKey: FMEDBQRQWMOZKX-IXXGTQFESA-N
• XLogP: 5.27
• TPSA: 89.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-methoxyphenyl)-3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]propanoic acid?

The IUPAC name of (3R)-3-(4-methoxyphenyl)-3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]propanoic acid (CID 67358426) is (3R)-3-(4-methoxyphenyl)-3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]propanoic acid.

What is the SMILES notation for (3R)-3-(4-methoxyphenyl)-3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]propanoic acid?

The canonical SMILES for (3R)-3-(4-methoxyphenyl)-3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]propanoic acid is COc1ccc([C@@H](CC(=O)O)n2c(=O)n(C(C)c3c[nH]c4cccc(C)c34)c3ccccc32)cc1.

What is the InChIKey of (3R)-3-(4-methoxyphenyl)-3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]propanoic acid?

The InChIKey is FMEDBQRQWMOZKX-IXXGTQFESA-N. The full InChI is InChI=1S/C28H27N3O4/c1-17-7-6-8-22-27(17)21(16-29-22)18(2)30-23-9-4-5-10-24(23)31(28(30)34)25(15-26(32)33)19-11-13-20(35-3)14-12-19/h4-14,16,18,25,29H,15H2,1-3H3,(H,32,33)/t18?,25-/m1/s1.

What are the key properties of (3R)-3-(4-methoxyphenyl)-3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]propanoic acid?

(3R)-3-(4-methoxyphenyl)-3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]propanoic acid has a molecular weight of 469.54 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-methoxyphenyl)-3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 67358426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).