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

• ChemBase ID: 320217
• Molecular Formular: C30H37N5O4
• Molecular Mass: 531.64588
• Monoisotopic Mass: 531.28455469
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NC(CCC(=C)C)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCc1c[nH]c2c1cccc2)NC(CCC(=C)C)C
• InChI: InChI=1S/C30H37N5O4/c1-19(2)10-11-20(3)33-22-16-24-27(34-26(36)13-15-38-4)28(30(37)39-5)35(29(24)32-18-22)14-12-21-17-31-25-9-7-6-8-23(21)25/h6-9,16-18,20,31,33H,1,10-15H2,2-5H3,(H,34,36)
• InChIKey: JUQKGQALLPFDGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-[(5-methylhex-5-en-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-[(5-methylhex-5-en-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(1,4-dimethyl-4-penten-1-yl)amino]-1-[2-(1H-indol-3-yl)ethyl]-3-[(3-methoxypropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.329424
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 5.0180182
• LogD (pH = 7.4): 5.0284595
• Log P: 5.0286436
• Molar Refractivity: 155.6229 cm^3
• Polarizability: 59.77147 Å^3
• Polar Surface Area: 110.27 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 5.99
• LOG S: -8.31
• Polar Surface Area: 110.27 Å^2
• Rotatable Bonds: 12