3-[3-[1-(4,6-dimethyl-1H-indol-3-yl)ethyl]-6-[ethyl(hydroxy)carbamoyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid

C31H32N4O5 — CID 87370014

About 3-[3-[1-(4,6-dimethyl-1H-indol-3-yl)ethyl]-6-[ethyl(hydroxy)carbamoyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid

3-[3-[1-(4,6-dimethyl-1H-indol-3-yl)ethyl]-6-[ethyl(hydroxy)carbamoyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 87370014) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is 3-[3-[1-(4,6-dimethyl-1H-indol-3-yl)ethyl]-6-[ethyl(hydroxy)carbamoyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[1-(4,6-dimethyl-1H-indol-3-yl)ethyl]-6-[ethyl(hydroxy)carbamoyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid
• PubChem CID: 87370014
• Molecular Formula: C31H32N4O5
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.24
• IUPAC Name: 3-[3-[1-(4,6-dimethyl-1H-indol-3-yl)ethyl]-6-[ethyl(hydroxy)carbamoyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid
• SMILES: CCN(O)C(=O)c1ccc2c(c1)n(C(CC(=O)O)c1ccccc1)c(=O)n2C(C)c1c[nH]c2cc(C)cc(C)c12
• InChI: InChI=1S/C31H32N4O5/c1-5-33(40)30(38)22-11-12-25-27(15-22)35(26(16-28(36)37)21-9-7-6-8-10-21)31(39)34(25)20(4)23-17-32-24-14-18(2)13-19(3)29(23)24/h6-15,17,20,26,32,40H,5,16H2,1-4H3,(H,36,37)
• InChIKey: UGAVVNAQBAXMMJ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 120.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(4,6-dimethyl-1H-indol-3-yl)ethyl]-6-[ethyl(hydroxy)carbamoyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid?

The IUPAC name of 3-[3-[1-(4,6-dimethyl-1H-indol-3-yl)ethyl]-6-[ethyl(hydroxy)carbamoyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid (CID 87370014) is 3-[3-[1-(4,6-dimethyl-1H-indol-3-yl)ethyl]-6-[ethyl(hydroxy)carbamoyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid.

What is the SMILES notation for 3-[3-[1-(4,6-dimethyl-1H-indol-3-yl)ethyl]-6-[ethyl(hydroxy)carbamoyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid?

The canonical SMILES for 3-[3-[1-(4,6-dimethyl-1H-indol-3-yl)ethyl]-6-[ethyl(hydroxy)carbamoyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid is CCN(O)C(=O)c1ccc2c(c1)n(C(CC(=O)O)c1ccccc1)c(=O)n2C(C)c1c[nH]c2cc(C)cc(C)c12.

What is the InChIKey of 3-[3-[1-(4,6-dimethyl-1H-indol-3-yl)ethyl]-6-[ethyl(hydroxy)carbamoyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid?

The InChIKey is UGAVVNAQBAXMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-5-33(40)30(38)22-11-12-25-27(15-22)35(26(16-28(36)37)21-9-7-6-8-10-21)31(39)34(25)20(4)23-17-32-24-14-18(2)13-19(3)29(23)24/h6-15,17,20,26,32,40H,5,16H2,1-4H3,(H,36,37).

What are the key properties of 3-[3-[1-(4,6-dimethyl-1H-indol-3-yl)ethyl]-6-[ethyl(hydroxy)carbamoyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid?

3-[3-[1-(4,6-dimethyl-1H-indol-3-yl)ethyl]-6-[ethyl(hydroxy)carbamoyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 540.62 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-(4,6-dimethyl-1H-indol-3-yl)ethyl]-6-[ethyl(hydroxy)carbamoyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 87370014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).