10-(1H-indole-3-carbonyl)-8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene

• ChemBase ID: 224131
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: C1(=CN(CCc2c1c(c1c(c2)OCO1)OC)C)C(=O)c1c[nH]c2c1cccc2
• Canonical SMILES: COc1c2c(CCN(C=C2C(=O)c2c[nH]c3c2cccc3)C)cc2c1OCO2
• InChI: InChI=1S/C22H20N2O4/c1-24-8-7-13-9-18-21(28-12-27-18)22(26-2)19(13)16(11-24)20(25)15-10-23-17-6-4-3-5-14(15)17/h3-6,9-11,23H,7-8,12H2,1-2H3
• InChIKey: HFMIDUKHGJFYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(1H-indole-3-carbonyl)-8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene
• IUPAC Traditional name: 10-(1H-indole-3-carbonyl)-8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene

Database IDs

• PubChem SID: 164280041
• PubChem CID: 51052117

CALCULATED PROPERTIES

• Acid pKa: 13.2702675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8794222
• LogD (pH = 7.4): 3.142876
• Log P: 3.1475217
• Molar Refractivity: 105.8913 cm^3
• Polarizability: 41.36897 Å^3
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds