N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide

C38H30F3N3O4S — CID 54695239

About N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide

N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide (PubChem CID 54695239) has the molecular formula C38H30F3N3O4S and a molecular weight of 681.74 g/mol. Its IUPAC name is N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide
• PubChem CID: 54695239
• Molecular Formula: C38H30F3N3O4S
• Molecular Weight: 681.74 g/mol
• Exact Mass: 681.19
• IUPAC Name: N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide
• SMILES: Cn1c(=O)c(C(c2ccc(C(F)(F)F)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc3ccccc3c2)c(O)c2ccccc21
• InChI: InChI=1S/C38H30F3N3O4S/c1-44-32-13-7-5-11-30(32)36(45)34(37(44)46)33(24-14-17-26(18-15-24)38(39,40)41)35-29(28-10-4-6-12-31(28)43-35)20-21-42-49(47,48)27-19-16-23-8-2-3-9-25(23)22-27/h2-19,22,33,42-43,45H,20-21H2,1H3
• InChIKey: BVTGVNDPUWBSJQ-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 104.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.74
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide (CID 54695239) is N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide.

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

The canonical SMILES for N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide is Cn1c(=O)c(C(c2ccc(C(F)(F)F)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc3ccccc3c2)c(O)c2ccccc21.

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

The InChIKey is BVTGVNDPUWBSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F3N3O4S/c1-44-32-13-7-5-11-30(32)36(45)34(37(44)46)33(24-14-17-26(18-15-24)38(39,40)41)35-29(28-10-4-6-12-31(28)43-35)20-21-42-49(47,48)27-19-16-23-8-2-3-9-25(23)22-27/h2-19,22,33,42-43,45H,20-21H2,1H3.

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

N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide has a molecular weight of 681.74 g/mol, XLogP of 7.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 54695239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).