N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-2,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide

• ChemBase ID: 574190
• Molecular Formular: C27H26ClN3O2
• Molecular Mass: 459.96724
• Monoisotopic Mass: 459.17135477
• SMILES: c12c(c([nH]c1ccc(C(=O)N(Cc1ncccc1)Cc1ccc(OCC(=C)Cl)cc1)c2)C)C
• Canonical SMILES: ClC(=C)COc1ccc(cc1)CN(C(=O)c1ccc2c(c1)c(C)c([nH]2)C)Cc1ccccn1
• InChI: InChI=1S/C27H26ClN3O2/c1-18(28)17-33-24-10-7-21(8-11-24)15-31(16-23-6-4-5-13-29-23)27(32)22-9-12-26-25(14-22)19(2)20(3)30-26/h4-14,30H,1,15-17H2,2-3H3
• InChIKey: MPHPCJNYQASLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-2,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide
• IUPAC Traditional name: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-2,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-indole-5-carboxamide
• Synonyms: N-{4-[(2-chloro-2-propen-1-yl)oxy]benzyl}-2,3-dimethyl-N-(2-pyridinylmethyl)-1H-indole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.12138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1884108
• LogD (pH = 7.4): 5.205843
• Log P: 5.2060704
• Molar Refractivity: 133.0954 cm^3
• Polarizability: 51.652847 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.98
• LOG S: -7.62
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 8