1-methyl-4-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 414671
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: c12c(ccn1C)c(c1cc(c(c(c1)OC)OC)OC)ccn2
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ccnc2c1ccn2C
• InChI: InChI=1S/C17H18N2O3/c1-19-8-6-13-12(5-7-18-17(13)19)11-9-14(20-2)16(22-4)15(10-11)21-3/h5-10H,1-4H3
• InChIKey: CMZBIAOEMYROEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridine
• Synonyms: 1-methyl-4-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5930007
• LogD (pH = 7.4): 2.6193368
• Log P: 2.6196852
• Molar Refractivity: 84.3627 cm^3
• Polarizability: 34.253494 Å^3
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -4.04
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 4