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

• ChemBase ID: 227905
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: N1(C(=O)c2c(C1=O)nccc2)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCN1C(=O)c2c(C1=O)nccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N4O3/c25-17(21-10-7-13-12-23-16-6-2-1-4-14(13)16)8-11-24-19(26)15-5-3-9-22-18(15)20(24)27/h1-6,9,12,23H,7-8,10-11H2,(H,21,25)
• InChIKey: KABYPNGQSKUZAS-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-(1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-{5,7-dioxopyrrolo[3,4-b]pyridin-6-yl}-N-[2-(1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164283815
• PubChem CID: 71755024

CALCULATED PROPERTIES

• Acid pKa: 15.145001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3289021
• LogD (pH = 7.4): 1.3289028
• Log P: 1.3289028
• Molar Refractivity: 99.6396 cm^3
• Polarizability: 38.449482 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds