methyl 5-[(2,3-dihydro-1H-inden-2-yl)amino]-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 589699
• Molecular Formular: C29H30N4O4
• Molecular Mass: 498.5729
• Monoisotopic Mass: 498.22670546
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC1Cc2c(C1)cccc2)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC1Cc2c(C1)cccc2)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C29H30N4O4/c1-36-13-12-33-27(29(35)37-2)26(32-25(34)14-19-8-4-3-5-9-19)24-17-23(18-30-28(24)33)31-22-15-20-10-6-7-11-21(20)16-22/h3-11,17-18,22,31H,12-16H2,1-2H3,(H,32,34)
• InChIKey: OCTULBUSXFNGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(2,3-dihydro-1H-inden-2-yl)amino]-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-1-(2-methoxyethyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-1-(2-methoxyethyl)-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.270282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.620817
• LogD (pH = 7.4): 4.629427
• Log P: 4.6295943
• Molar Refractivity: 144.9093 cm^3
• Polarizability: 54.386047 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.89
• LOG S: -8.04
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8