methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 563317
• Molecular Formular: C29H30N6O4
• Molecular Mass: 526.5863
• Monoisotopic Mass: 526.23285347
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NCc1cnccc1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c2cc(NCc3cccnc3)cnc2n(c1C(=O)OC)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H30N6O4/c1-38-13-10-25(36)34-26-23-14-21(31-16-19-6-5-11-30-15-19)18-33-28(23)35(27(26)29(37)39-2)12-9-20-17-32-24-8-4-3-7-22(20)24/h3-8,11,14-15,17-18,31-32H,9-10,12-13,16H2,1-2H3,(H,34,36)
• InChIKey: ARPFSOIUEHASCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-[(pyridin-3-ylmethyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-[(3-methoxypropanoyl)amino]-5-[(3-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.329418
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.330149
• LogD (pH = 7.4): 3.4098597
• Log P: 3.4110284
• Molar Refractivity: 150.8591 cm^3
• Polarizability: 57.65103 Å^3
• Polar Surface Area: 123.16 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 3.6
• LOG S: -7.36
• Polar Surface Area: 123.16 Å^2
• Rotatable Bonds: 10