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

• ChemBase ID: 227496
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: N1(C(=O)c2c(C1=O)ccnc2)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCN1C(=O)c3c(C1=O)cncc3)c[nH]2
• InChI: InChI=1S/C21H20N4O4/c1-29-14-2-3-18-16(10-14)13(11-24-18)4-8-23-19(26)6-9-25-20(27)15-5-7-22-12-17(15)21(25)28/h2-3,5,7,10-12,24H,4,6,8-9H2,1H3,(H,23,26)
• InChIKey: YOMAMGDIWNKQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283406
• PubChem CID: 71754627

CALCULATED PROPERTIES

• Acid pKa: 15.026332
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.78528523
• LogD (pH = 7.4): 0.78538
• Log P: 0.7853812
• Molar Refractivity: 106.4748 cm^3
• Polarizability: 40.97217 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