2-[(4-aminophenyl)sulfanyl]-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)propan-1-one

• ChemBase ID: 36125
• Molecular Formular: C18H20N2OS
• Molecular Mass: 312.4292
• Monoisotopic Mass: 312.12963427
• SMILES: N1(C(=O)C(Sc2ccc(N)cc2)C)C(Cc2c1cccc2)C
• Canonical SMILES: Nc1ccc(cc1)SC(C(=O)N1C(C)Cc2c1cccc2)C
• InChI: InChI=1S/C18H20N2OS/c1-12-11-14-5-3-4-6-17(14)20(12)18(21)13(2)22-16-9-7-15(19)8-10-16/h3-10,12-13H,11,19H2,1-2H3
• InChIKey: HCDLLEKERCBFKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)propan-1-one
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
• Synonyms: (4-{[1-Methyl-2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]thio}phenyl)amine

Database IDs

• MDL Number: MFCD09669468
• PubChem SID: 160999432
• PubChem CID: 19059114

CALCULATED PROPERTIES

• Acid pKa: 15.769394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2405078
• LogD (pH = 7.4): 3.2624943
• Log P: 3.262782
• Molar Refractivity: 93.365 cm^3
• Polarizability: 35.630127 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false