(1S,9R)-11-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 212256
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H23N3O3/c1-13-17-9-16(28-2)6-7-18(17)23-21(13)22(27)24-10-14-8-15(12-24)19-4-3-5-20(26)25(19)11-14/h3-7,9,14-15,23H,8,10-12H2,1-2H3
• InChIKey: LPUQYEMWSNNJJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164268166
• PubChem CID: 7094800

CALCULATED PROPERTIES

• Acid pKa: 13.792315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5587739
• LogD (pH = 7.4): 1.5587761
• Log P: 1.5587764
• Molar Refractivity: 109.6331 cm^3
• Polarizability: 41.446064 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