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

• ChemBase ID: 222735
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n12c([C@@H]3CN(C(=O)Cn4c5c(cc4)cc(cc5)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H23N3O3/c1-28-18-5-6-19-16(10-18)7-8-23(19)14-22(27)24-11-15-9-17(13-24)20-3-2-4-21(26)25(20)12-15/h2-8,10,15,17H,9,11-14H2,1H3
• InChIKey: SMUHDCZDXDIRLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278645
• PubChem CID: 39378452

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1694303
• LogD (pH = 7.4): 1.1694303
• Log P: 1.1694303
• Molar Refractivity: 108.4395 cm^3
• Polarizability: 41.732574 Å^3
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds