1-[(1-ethyl-1H-indol-6-yl)methyl]azepan-4-amine

• ChemBase ID: 594179
• Molecular Formular: C17H25N3
• Molecular Mass: 271.4005
• Monoisotopic Mass: 271.20484782
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCC(N)CCC1)CC
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCCC(CC1)N
• InChI: InChI=1S/C17H25N3/c1-2-20-11-7-15-6-5-14(12-17(15)20)13-19-9-3-4-16(18)8-10-19/h5-7,11-12,16H,2-4,8-10,13,18H2,1H3
• InChIKey: COXDYCUSSWKWDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-indol-6-yl)methyl]azepan-4-amine
• IUPAC Traditional name: 1-[(1-ethylindol-6-yl)methyl]azepan-4-amine
• Synonyms: 1-[(1-ethyl-1H-indol-6-yl)methyl]azepan-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6046252
• LogD (pH = 7.4): -1.5711468
• Log P: 2.3224292
• Molar Refractivity: 85.3589 cm^3
• Polarizability: 34.454956 Å^3
• Polar Surface Area: 34.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.65
• LOG S: -2.44
• Polar Surface Area: 34.19 Å^2
• Rotatable Bonds: 3