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

• ChemBase ID: 575233
• Molecular Formular: C25H29N5O3
• Molecular Mass: 447.52946
• Monoisotopic Mass: 447.22703981
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C)c(n2CCc1c[nH]c2c1cccc2)C(=O)OC)C
• InChI: InChI=1S/C25H29N5O3/c1-5-15(2)28-18-12-20-22(29-16(3)31)23(25(32)33-4)30(24(20)27-14-18)11-10-17-13-26-21-9-7-6-8-19(17)21/h6-9,12-15,26,28H,5,10-11H2,1-4H3,(H,29,31)
• InChIKey: VBGRDDXKCGMZRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(butan-2-yl)amino]-3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-(sec-butylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-5-(sec-butylamino)-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467033
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.1265283
• LogD (pH = 7.4): 4.1370697
• Log P: 4.137242
• Molar Refractivity: 130.942 cm^3
• Polarizability: 50.111366 Å^3
• Polar Surface Area: 101.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 5.03
• LOG S: -7.07
• Polar Surface Area: 101.04 Å^2
• Rotatable Bonds: 7