N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide

C33H26BrCl2N3O4S — CID 54695104

About N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide

N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide (PubChem CID 54695104) has the molecular formula C33H26BrCl2N3O4S and a molecular weight of 711.47 g/mol. Its IUPAC name is N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide
• PubChem CID: 54695104
• Molecular Formula: C33H26BrCl2N3O4S
• Molecular Weight: 711.47 g/mol
• Exact Mass: 709.02
• IUPAC Name: N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide
• SMILES: Cn1c(=O)c(C(c2cccc(Br)c2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2cc(Cl)ccc2Cl)c(O)c2ccccc21
• InChI: InChI=1S/C33H26BrCl2N3O4S/c1-39-27-12-5-3-10-24(27)32(40)30(33(39)41)29(19-7-6-8-20(34)17-19)31-23(22-9-2-4-11-26(22)38-31)15-16-37-44(42,43)28-18-21(35)13-14-25(28)36/h2-14,17-18,29,37-38,40H,15-16H2,1H3
• InChIKey: VMNGHZFPMZONFG-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 104.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.47
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide?

The IUPAC name of N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide (CID 54695104) is N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide.

What is the SMILES notation for N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide?

The canonical SMILES for N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide is Cn1c(=O)c(C(c2cccc(Br)c2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2cc(Cl)ccc2Cl)c(O)c2ccccc21.

What is the InChIKey of N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide?

The InChIKey is VMNGHZFPMZONFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrCl2N3O4S/c1-39-27-12-5-3-10-24(27)32(40)30(33(39)41)29(19-7-6-8-20(34)17-19)31-23(22-9-2-4-11-26(22)38-31)15-16-37-44(42,43)28-18-21(35)13-14-25(28)36/h2-14,17-18,29,37-38,40H,15-16H2,1H3.

What are the key properties of N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide?

N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide has a molecular weight of 711.47 g/mol, XLogP of 7.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 54695104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).