3-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 228122
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: N1(C(=O)c2c(C1=O)nccc2)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCN1C(=O)c3c(C1=O)nccc3)c[nH]2
• InChI: InChI=1S/C21H20N4O4/c1-29-14-4-5-17-16(11-14)13(12-24-17)6-9-22-18(26)7-10-25-20(27)15-3-2-8-23-19(15)21(25)28/h2-5,8,11-12,24H,6-7,9-10H2,1H3,(H,22,26)
• InChIKey: XRQMTXOAOAATKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-{5,7-dioxopyrrolo[3,4-b]pyridin-6-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164284032
• PubChem CID: 71755239

CALCULATED PROPERTIES

• Acid pKa: 15.058169
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1712309
• LogD (pH = 7.4): 1.1712315
• Log P: 1.1712315
• Molar Refractivity: 106.1028 cm^3
• Polarizability: 40.977463 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds