methyl 5-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 326557
• Molecular Formular: C27H26N4O5
• Molecular Mass: 486.51914
• Monoisotopic Mass: 486.19031995
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cc2c(OCO2)cc1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)CCc1ccccc1)cc(cn2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H26N4O5/c1-31-25(27(33)34-2)24(30-23(32)11-9-17-6-4-3-5-7-17)20-13-19(15-29-26(20)31)28-14-18-8-10-21-22(12-18)36-16-35-21/h3-8,10,12-13,15,28H,9,11,14,16H2,1-2H3,(H,30,32)
• InChIKey: OXPDGHGUCNHNEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-methyl-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(1,3-benzodioxol-5-ylmethyl)amino]-1-methyl-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.379018
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.346944
• LogD (pH = 7.4): 4.3558955
• Log P: 4.3560553
• Molar Refractivity: 136.4989 cm^3
• Polarizability: 51.524364 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.69
• LOG S: -7.29
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 8