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

• ChemBase ID: 192456
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n12c(C3CN(CC(c4c5c([nH]c4)ccc(c5)OC)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(CN1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C22H25N3O3/c1-28-16-5-6-19-17(8-16)18(9-23-19)21(26)13-24-10-14-7-15(12-24)20-3-2-4-22(27)25(20)11-14/h2-6,8-9,14-15,21,23,26H,7,10-13H2,1H3
• InChIKey: ZZDWHMVMVVCQRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248366
• PubChem CID: 16397847

CALCULATED PROPERTIES

• Acid pKa: 14.244255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1247354
• LogD (pH = 7.4): -0.59942895
• Log P: 1.1384232
• Molar Refractivity: 110.3478 cm^3
• Polarizability: 42.670807 Å^3
• Polar Surface Area: 68.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds