2-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-1,5-dimethyl-1H-indole

• ChemBase ID: 580929
• Molecular Formular: C20H31N3
• Molecular Mass: 313.48024
• Monoisotopic Mass: 313.25179801
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)CN1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cc2c(n1C)ccc(c2)C
• InChI: InChI=1S/C20H31N3/c1-6-18-13-22(9-10-23(18)15(2)3)14-19-12-17-11-16(4)7-8-20(17)21(19)5/h7-8,11-12,15,18H,6,9-10,13-14H2,1-5H3
• InChIKey: GVGBJBVEHFMKIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-1,5-dimethyl-1H-indole
• IUPAC Traditional name: 2-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-1,5-dimethylindole
• Synonyms: 2-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-1,5-dimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9090432
• LogD (pH = 7.4): 2.3543055
• Log P: 4.230103
• Molar Refractivity: 99.6629 cm^3
• Polarizability: 39.914238 Å^3
• Polar Surface Area: 11.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.61
• LOG S: -3.56
• Polar Surface Area: 11.41 Å^2
• Rotatable Bonds: 4