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

• ChemBase ID: 227823
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: N1(C(=O)c2c(C1=O)ccnc2)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCN1C(=O)c2c(C1=O)cncc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N4O3/c25-18(22-9-5-13-11-23-17-4-2-1-3-14(13)17)7-10-24-19(26)15-6-8-21-12-16(15)20(24)27/h1-4,6,8,11-12,23H,5,7,9-10H2,(H,22,25)
• InChIKey: YMVCZGFZWBPOMV-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-(1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-{1,3-dioxopyrrolo[3,4-c]pyridin-2-yl}-N-[2-(1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164283733
• PubChem CID: 71754941

CALCULATED PROPERTIES

• Acid pKa: 15.112153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9429565
• LogD (pH = 7.4): 0.9430513
• Log P: 0.9430525
• Molar Refractivity: 100.0116 cm^3
• Polarizability: 38.444145 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