N-[(3,4-dimethoxyphenyl)methyl]-2,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-7-carboxamide

• ChemBase ID: 455651
• Molecular Formular: C26H27N3O3
• Molecular Mass: 429.51088
• Monoisotopic Mass: 429.20524174
• SMILES: c12[nH]c(c(c2cccc1C(=O)N(Cc1cc(c(cc1)OC)OC)Cc1ccncc1)C)C
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)c1cccc2c1[nH]c(c2C)C)Cc1ccncc1
• InChI: InChI=1S/C26H27N3O3/c1-17-18(2)28-25-21(17)6-5-7-22(25)26(30)29(15-19-10-12-27-13-11-19)16-20-8-9-23(31-3)24(14-20)32-4/h5-14,28H,15-16H2,1-4H3
• InChIKey: BSLGAOFZEQLZTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-2,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-7-carboxamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-2,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-7-carboxamide
• Synonyms: N-(3,4-dimethoxybenzyl)-2,3-dimethyl-N-(4-pyridinylmethyl)-1H-indole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.077742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.889317
• LogD (pH = 7.4): 3.9972947
• Log P: 3.9989142
• Molar Refractivity: 126.2019 cm^3
• Polarizability: 48.910122 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.34
• LOG S: -5.77
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5