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

• ChemBase ID: 195819
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(c([nH]c2c1cc(cc2)OC)C)C(=O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)CN1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)c([nH]2)C
• InChI: InChI=1S/C23H25N3O3/c1-14-23(18-9-17(29-2)6-7-19(18)24-14)21(27)13-25-10-15-8-16(12-25)20-4-3-5-22(28)26(20)11-15/h3-7,9,15-16,24H,8,10-13H2,1-2H3
• InChIKey: IJXXOEAHBKEJRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251729
• PubChem CID: 6353577

CALCULATED PROPERTIES

• Acid pKa: 13.694155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3448582
• LogD (pH = 7.4): 1.2117313
• Log P: 1.4760687
• Molar Refractivity: 114.8241 cm^3
• Polarizability: 43.878468 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds