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

• ChemBase ID: 404884
• Molecular Formular: C29H30N4O6
• Molecular Mass: 530.5717
• Monoisotopic Mass: 530.2165347
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1cc2c(OCO2)cc1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc2c(c1)OCO2)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C29H30N4O6/c1-36-13-12-33-27(29(35)37-2)26(32-25(34)11-9-19-6-4-3-5-7-19)22-15-21(17-31-28(22)33)30-16-20-8-10-23-24(14-20)39-18-38-23/h3-8,10,14-15,17,30H,9,11-13,16,18H2,1-2H3,(H,32,34)
• InChIKey: IXCCYSHSIKLZLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 4.301008
• LogD (pH = 7.4): 4.3089333
• Log P: 4.3090796
• Molar Refractivity: 147.5424 cm^3
• Polarizability: 55.907555 Å^3
• Polar Surface Area: 112.94 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false
• Acid pKa: 11.374089
• H Acceptors: 7

供应商提供(Chembridge)

• H Donor: 2
• Log P: 4.48
• LOG S: -7.23
• Polar Surface Area: 112.94 Å^2
• Rotatable Bonds: 10
• H Acceptors: 8