(9R)-11-(6-methoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 212897
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n12c([C@@H]3CN(C(=O)c4[nH]c5c(c4)ccc(c5)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc2c(c1)[nH]c(c2)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H21N3O3/c1-27-16-6-5-14-8-18(22-17(14)9-16)21(26)23-10-13-7-15(12-23)19-3-2-4-20(25)24(19)11-13/h2-6,8-9,13,15,22H,7,10-12H2,1H3
• InChIKey: PPMMHANHKAZBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R)-11-(6-methoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (9R)-11-(6-methoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164268807
• PubChem CID: 42648603

CALCULATED PROPERTIES

• Acid pKa: 12.26816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.045354
• LogD (pH = 7.4): 1.0453498
• Log P: 1.045355
• Molar Refractivity: 104.5919 cm^3
• Polarizability: 39.68121 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds