N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide

C36H31F3N4O5S — CID 54695385

About N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide

N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide (PubChem CID 54695385) has the molecular formula C36H31F3N4O5S and a molecular weight of 688.73 g/mol. Its IUPAC name is N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide
• PubChem CID: 54695385
• Molecular Formula: C36H31F3N4O5S
• Molecular Weight: 688.73 g/mol
• Exact Mass: 688.20
• IUPAC Name: N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)NCCc2c(C(c3ccc(C(F)(F)F)cc3)c3c(O)c4ccccc4n(C)c3=O)[nH]c3ccccc23)cc1
• InChI: InChI=1S/C36H31F3N4O5S/c1-21(44)41-24-15-17-25(18-16-24)49(47,48)40-20-19-27-26-7-3-5-9-29(26)42-33(27)31(22-11-13-23(14-12-22)36(37,38)39)32-34(45)28-8-4-6-10-30(28)43(2)35(32)46/h3-18,31,40,42,45H,19-20H2,1-2H3,(H,41,44)
• InChIKey: KZVQNOCKNOKFIL-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 133.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.73
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide?

The IUPAC name of N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide (CID 54695385) is N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NCCc2c(C(c3ccc(C(F)(F)F)cc3)c3c(O)c4ccccc4n(C)c3=O)[nH]c3ccccc23)cc1.

What is the InChIKey of N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide?

The InChIKey is KZVQNOCKNOKFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N4O5S/c1-21(44)41-24-15-17-25(18-16-24)49(47,48)40-20-19-27-26-7-3-5-9-29(26)42-33(27)31(22-11-13-23(14-12-22)36(37,38)39)32-34(45)28-8-4-6-10-30(28)43(2)35(32)46/h3-18,31,40,42,45H,19-20H2,1-2H3,(H,41,44).

What are the key properties of N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide?

N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide has a molecular weight of 688.73 g/mol, XLogP of 6.40, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 54695385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).