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

• ChemBase ID: 324843
• Molecular Formular: C28H29N5O4S
• Molecular Mass: 531.62596
• Monoisotopic Mass: 531.19402543
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NCc1sccc1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c(C(=O)OC)n(c2c1cc(NCc1cccs1)cn2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H29N5O4S/c1-36-12-10-24(34)32-25-22-14-19(29-17-20-6-5-13-38-20)16-31-27(22)33(26(25)28(35)37-2)11-9-18-15-30-23-8-4-3-7-21(18)23/h3-8,13-16,29-30H,9-12,17H2,1-2H3,(H,32,34)
• InChIKey: QPSJHMCZEJTIPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.329415
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.5342126
• LogD (pH = 7.4): 4.54144
• Log P: 4.541582
• Molar Refractivity: 149.9059 cm^3
• Polarizability: 57.203346 Å^3
• Polar Surface Area: 110.27 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 4.75
• LOG S: -7.98
• Polar Surface Area: 110.27 Å^2
• Rotatable Bonds: 10