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

• ChemBase ID: 227688
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: n12c([C@@H]3CN(CC(=O)c4cc5c(N(C(=O)C)CC5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(c1ccc2c(c1)CCN2C(=O)C)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H25N3O3/c1-15(27)25-8-7-17-10-18(5-6-21(17)25)22(28)14-24-11-16-9-19(13-24)20-3-2-4-23(29)26(20)12-16/h2-6,10,16,19H,7-9,11-14H2,1H3
• InChIKey: GNLPPZAUBOWCCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283598
• PubChem CID: 71754810

CALCULATED PROPERTIES

• Acid pKa: 17.025759
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8800574
• LogD (pH = 7.4): 0.37130293
• Log P: 0.47708163
• Molar Refractivity: 113.4132 cm^3
• Polarizability: 42.218338 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds