1-methyl-5-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole

• ChemBase ID: 823677
• Molecular Formular: C20H25N3S
• Molecular Mass: 339.4976
• Monoisotopic Mass: 339.17691882
• SMILES: n1(c2c(cc1)cc(CN1CCN(Cc3sccc3)CCC1)cc2)C
• Canonical SMILES: Cn1ccc2c1ccc(c2)CN1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H25N3S/c1-21-10-7-18-14-17(5-6-20(18)21)15-22-8-3-9-23(12-11-22)16-19-4-2-13-24-19/h2,4-7,10,13-14H,3,8-9,11-12,15-16H2,1H3
• InChIKey: NGIUNPNSCVXKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 1-methyl-5-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}indole
• Synonyms: 1-methyl-5-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.36180207
• LogD (pH = 7.4): 1.9905745
• Log P: 3.7815144
• Molar Refractivity: 103.0019 cm^3
• Polarizability: 40.807014 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: 3.15
• LOG S: -3.36
• Polar Surface Area: 11.41 Å^2
• Rotatable Bonds: 4