10-(1H-indol-3-yl)-14,14-dimethyl-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7-tetraen-12-one

• ChemBase ID: 186580
• Molecular Formular: C23H23N3O
• Molecular Mass: 357.44822
• Monoisotopic Mass: 357.18411237
• SMILES: C12=C(Nc3c(NC1c1c[nH]c4c1cccc4)cccc3)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC2=C1C(Nc1c(N2)cccc1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N3O/c1-23(2)11-19-21(20(27)12-23)22(26-18-10-6-5-9-17(18)25-19)15-13-24-16-8-4-3-7-14(15)16/h3-10,13,22,24-26H,11-12H2,1-2H3
• InChIKey: LTNCYQFXOBZKNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(1H-indol-3-yl)-14,14-dimethyl-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-12-one
• IUPAC Traditional name: 10-(1H-indol-3-yl)-14,14-dimethyl-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-12-one

Database IDs

• PubChem SID: 164242490
• PubChem CID: 2874560

CALCULATED PROPERTIES

• Acid pKa: 13.064017
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.6693044
• LogD (pH = 7.4): 3.6697614
• Log P: 3.6697683
• Molar Refractivity: 111.8348 cm^3
• Polarizability: 42.40286 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds