N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase ID: 701710
• Molecular Formular: C21H30N2OS
• Molecular Mass: 358.5407
• Monoisotopic Mass: 358.20788459
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(C1CCCCC1)CCSCC
• Canonical SMILES: CCSCCN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)C1CCCCC1
• InChI: InChI=1S/C21H30N2OS/c1-4-25-13-12-23(17-8-6-5-7-9-17)21(24)20-16(3)18-14-15(2)10-11-19(18)22-20/h10-11,14,17,22H,4-9,12-13H2,1-3H3
• InChIKey: ASTHBRUINLKGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide
• Synonyms: N-cyclohexyl-N-[2-(ethylthio)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.742047
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.161514
• LogD (pH = 7.4): 5.161514
• Log P: 5.161514
• Molar Refractivity: 108.9141 cm^3
• Polarizability: 42.683857 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.36
• LOG S: -5.54
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 6