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

• ChemBase ID: 190643
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: n12c([C@@H]3CN(CC(=O)c4c([nH]c5c4ccc(c5)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(c2C(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C23H25N3O2/c1-14-6-7-18-19(8-14)24-15(2)23(18)21(27)13-25-10-16-9-17(12-25)20-4-3-5-22(28)26(20)11-16/h3-8,16-17,24H,9-13H2,1-2H3
• InChIKey: HRMQEOCUSMGTOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-(2,6-dimethyl-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[2-(2,6-dimethyl-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: 164246553
• PubChem CID: 1745692

CALCULATED PROPERTIES

• Acid pKa: 13.649317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23465168
• LogD (pH = 7.4): 1.8369238
• Log P: 2.1471615
• Molar Refractivity: 113.4021 cm^3
• Polarizability: 43.13909 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds