3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 218142
• Molecular Formular: C19H17N3O
• Molecular Mass: 303.35778
• Monoisotopic Mass: 303.13716218
• SMILES: c12C(C3C(=O)Nc4c3cccc4)NCCc2c2c([nH]1)cccc2
• Canonical SMILES: O=C1Nc2c(C1C1NCCc3c1[nH]c1c3cccc1)cccc2
• InChI: InChI=1S/C19H17N3O/c23-19-16(13-6-2-4-8-15(13)22-19)18-17-12(9-10-20-18)11-5-1-3-7-14(11)21-17/h1-8,16,18,20-21H,9-10H2,(H,22,23)
• InChIKey: YGURMDITZSVQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,3-dihydroindol-2-one

Database IDs

• PubChem SID: 164274052
• PubChem CID: 16408120

CALCULATED PROPERTIES

• Acid pKa: 13.121785
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.21429105
• LogD (pH = 7.4): 1.490637
• Log P: 2.5028558
• Molar Refractivity: 90.9226 cm^3
• Polarizability: 35.55382 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds