2-(4-chlorophenyl)-4-(propane-1-sulfonyl)-1H-indol-6-amine hydrochloride

• ChemBase ID: 259076
• Molecular Formular: C17H18Cl2N2O2S
• Molecular Mass: 385.30802
• Monoisotopic Mass: 384.04660419
• SMILES: c12c(S(=O)(=O)CCC)cc(cc1[nH]c(c2)c1ccc(cc1)Cl)N.Cl
• Canonical SMILES: CCCS(=O)(=O)c1cc(N)cc2c1cc([nH]2)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C17H17ClN2O2S.ClH/c1-2-7-23(21,22)17-9-13(19)8-16-14(17)10-15(20-16)11-3-5-12(18)6-4-11;/h3-6,8-10,20H,2,7,19H2,1H3;1H
• InChIKey: BVAXTPUNHDCOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4-(propane-1-sulfonyl)-1H-indol-6-amine hydrochloride
• IUPAC Traditional name: 2-(4-chlorophenyl)-4-(propane-1-sulfonyl)-1H-indol-6-amine hydrochloride
• Synonyms: 2-(4-chlorophenyl)-4-(propane-1-sulfonyl)-1H-indol-6-amine hydrochloride

Database IDs

• MDL Number: MFCD11857937
• PubChem SID: 164314986
• PubChem CID: 45791398

CALCULATED PROPERTIES

• Acid pKa: 13.364633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.285932
• LogD (pH = 7.4): 3.2861776
• Log P: 3.2861812
• Molar Refractivity: 94.8566 cm^3
• Polarizability: 39.147938 Å^3
• Polar Surface Area: 75.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.975

Product Information

• Purity: 95%