N-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-2,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-5-carboxamide

• ChemBase ID: 491796
• Molecular Formular: C32H30FN3O3
• Molecular Mass: 523.5973032
• Monoisotopic Mass: 523.22712006
• SMILES: c12c(c([nH]c1ccc(C(=O)N(Cc1cc(OCc3c(F)cccc3)c(cc1)OC)Cc1ccncc1)c2)C)C
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1F)CN(C(=O)c1ccc2c(c1)c(C)c([nH]2)C)Cc1ccncc1
• InChI: InChI=1S/C32H30FN3O3/c1-21-22(2)35-29-10-9-25(17-27(21)29)32(37)36(18-23-12-14-34-15-13-23)19-24-8-11-30(38-3)31(16-24)39-20-26-6-4-5-7-28(26)33/h4-17,35H,18-20H2,1-3H3
• InChIKey: XQDTVUQYZIYFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-2,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-5-carboxamide
• IUPAC Traditional name: N-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-2,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-5-carboxamide
• Synonyms: N-{3-[(2-fluorobenzyl)oxy]-4-methoxybenzyl}-2,3-dimethyl-N-(4-pyridinylmethyl)-1H-indole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.122093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.756492
• LogD (pH = 7.4): 5.86447
• Log P: 5.8660893
• Molar Refractivity: 151.0309 cm^3
• Polarizability: 58.133614 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.25
• LOG S: -8.51
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8