N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide

• ChemBase ID: 5020
• Molecular Formular: C23H22ClN3O3S
• Molecular Mass: 455.95708
• Monoisotopic Mass: 455.10704026
• SMILES: Cc1c(C)c([nH]c1C)CC1=c2cc(ccc2=NC1=O)S(=O)(=O)N(C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N(S(=O)(=O)c1ccc2=NC(=O)C(=c2c1)Cc1[nH]c(c(c1C)C)C)C
• InChI: InChI=1S/C23H22ClN3O3S/c1-13-14(2)22(25-15(13)3)12-20-19-11-18(8-9-21(19)26-23(20)28)31(29,30)27(4)17-7-5-6-16(24)10-17/h5-11,25H,12H2,1-4H3
• InChIKey: YMJLSOJLEXWATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide
• IUPAC Traditional name: N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]indole-5-sulfonamide
• Synonyms: N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide

Database IDs

• PubChem SID: 99443840; 160968452
• PubChem CID: 17749728

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.21022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7664638
• LogD (pH = 7.4): 3.7664638
• Log P: 3.7664638
• Molar Refractivity: 126.4507 cm^3
• Polarizability: 47.139244 Å^3
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.5
• LOG S: -5.6
• Solubility (Water): 1.14e-03 g/l

DETAILS

DrugBank - DB07369

Drug information: experimental