2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethyl benzoate

C35H30N2O4 — CID 54680513

About 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethyl benzoate

2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethyl benzoate (PubChem CID 54680513) has the molecular formula C35H30N2O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethyl benzoate.

Molecular Properties

• Compound Name: 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethyl benzoate
• PubChem CID: 54680513
• Molecular Formula: C35H30N2O4
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.22
• IUPAC Name: 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethyl benzoate
• SMILES: Cc1ccc(C(c2[nH]c3ccccc3c2CCOC(=O)c2ccccc2)c2c(O)c3ccccc3n(C)c2=O)cc1
• InChI: InChI=1S/C35H30N2O4/c1-22-16-18-23(19-17-22)30(31-33(38)27-13-7-9-15-29(27)37(2)34(31)39)32-26(25-12-6-8-14-28(25)36-32)20-21-41-35(40)24-10-4-3-5-11-24/h3-19,30,36,38H,20-21H2,1-2H3
• InChIKey: QREXZRYKCCEBSE-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethyl benzoate?

The IUPAC name of 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethyl benzoate (CID 54680513) is 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethyl benzoate.

What is the SMILES notation for 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethyl benzoate?

The canonical SMILES for 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethyl benzoate is Cc1ccc(C(c2[nH]c3ccccc3c2CCOC(=O)c2ccccc2)c2c(O)c3ccccc3n(C)c2=O)cc1.

What is the InChIKey of 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethyl benzoate?

The InChIKey is QREXZRYKCCEBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O4/c1-22-16-18-23(19-17-22)30(31-33(38)27-13-7-9-15-29(27)37(2)34(31)39)32-26(25-12-6-8-14-28(25)36-32)20-21-41-35(40)24-10-4-3-5-11-24/h3-19,30,36,38H,20-21H2,1-2H3.

What are the key properties of 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethyl benzoate?

2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethyl benzoate has a molecular weight of 542.64 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethyl benzoate is sourced from PubChem (CID 54680513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).