5-chloro-2-(1,4-diazepane-1-carbonyl)-3-phenyl-1H-indole

• ChemBase ID: 768647
• Molecular Formular: C20H20ClN3O
• Molecular Mass: 353.8453
• Monoisotopic Mass: 353.12948996
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N1CCCNCC1
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c([nH]2)C(=O)N1CCNCCC1
• InChI: InChI=1S/C20H20ClN3O/c21-15-7-8-17-16(13-15)18(14-5-2-1-3-6-14)19(23-17)20(25)24-11-4-9-22-10-12-24/h1-3,5-8,13,22-23H,4,9-12H2
• InChIKey: CWNVAOINNDOFMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(1,4-diazepane-1-carbonyl)-3-phenyl-1H-indole
• IUPAC Traditional name: 5-chloro-2-(1,4-diazepane-1-carbonyl)-3-phenyl-1H-indole
• Synonyms: 5-chloro-2-(1,4-diazepan-1-ylcarbonyl)-3-phenyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.278516
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.18641542
• LogD (pH = 7.4): 1.8193083
• Log P: 3.0653028
• Molar Refractivity: 101.4556 cm^3
• Polarizability: 41.2352 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.08
• LOG S: -3.56
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2