N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]benzenesulfonamide

C34H31N3O5S — CID 54695202

About N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]benzenesulfonamide

N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]benzenesulfonamide (PubChem CID 54695202) has the molecular formula C34H31N3O5S and a molecular weight of 593.71 g/mol. Its IUPAC name is N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]benzenesulfonamide
• PubChem CID: 54695202
• Molecular Formula: C34H31N3O5S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.20
• IUPAC Name: N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]benzenesulfonamide
• SMILES: COc1ccc(C(c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccccc2)c2c(O)c3ccccc3n(C)c2=O)cc1
• InChI: InChI=1S/C34H31N3O5S/c1-37-29-15-9-7-13-27(29)33(38)31(34(37)39)30(22-16-18-23(42-2)19-17-22)32-26(25-12-6-8-14-28(25)36-32)20-21-35-43(40,41)24-10-4-3-5-11-24/h3-19,30,35-36,38H,20-21H2,1-2H3
• InChIKey: BGIGAXOKGXOLPQ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 113.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]benzenesulfonamide (CID 54695202) is N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]benzenesulfonamide.

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

The canonical SMILES for N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]benzenesulfonamide is COc1ccc(C(c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccccc2)c2c(O)c3ccccc3n(C)c2=O)cc1.

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

The InChIKey is BGIGAXOKGXOLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O5S/c1-37-29-15-9-7-13-27(29)33(38)31(34(37)39)30(22-16-18-23(42-2)19-17-22)32-26(25-12-6-8-14-28(25)36-32)20-21-35-43(40,41)24-10-4-3-5-11-24/h3-19,30,35-36,38H,20-21H2,1-2H3.

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

N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 593.71 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 54695202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).