10-(5-fluoro-2-methyl-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: 224244
• Molecular Formular: C23H21FN2O4
• Molecular Mass: 408.4222432
• Monoisotopic Mass: 408.14853538
• SMILES: C1(=CN(CCc2c1c(c1c(c2)OCO1)OC)C)C(=O)c1c([nH]c2c1cc(cc2)F)C
• Canonical SMILES: COc1c2c(CCN(C=C2C(=O)c2c(C)[nH]c3c2cc(F)cc3)C)cc2c1OCO2
• InChI: InChI=1S/C23H21FN2O4/c1-12-19(15-9-14(24)4-5-17(15)25-12)21(27)16-10-26(2)7-6-13-8-18-22(30-11-29-18)23(28-3)20(13)16/h4-5,8-10,25H,6-7,11H2,1-3H3
• InChIKey: HKBCYUKYPWULNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(5-fluoro-2-methyl-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-(5-fluoro-2-methyl-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: 164280154
• PubChem CID: 51052228

CALCULATED PROPERTIES

• Acid pKa: 13.554778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2425363
• LogD (pH = 7.4): 3.48561
• Log P: 3.489785
• Molar Refractivity: 111.2574 cm^3
• Polarizability: 42.79265 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