(1S,9S)-11-{[(3Z)-6-chloro-2-oxo-3-(pyridin-3-ylmethylidene)-2,3-dihydro-1H-indol-1-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 219247
• Molecular Formular: C26H23ClN4O2
• Molecular Mass: 458.93942
• Monoisotopic Mass: 458.15095368
• SMILES: N1(C(=O)/C(=C\c2cnccc2)/c2c1cc(cc2)Cl)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: Clc1ccc2c(c1)N(CN1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)C(=O)/C/2=C\c1cccnc1
• InChI: InChI=1S/C26H23ClN4O2/c27-20-6-7-21-22(10-17-3-2-8-28-12-17)26(33)31(24(21)11-20)16-29-13-18-9-19(15-29)23-4-1-5-25(32)30(23)14-18/h1-8,10-12,18-19H,9,13-16H2/b22-10-
• InChIKey: DJQOJITVIOADLR-YVNNLAQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{[(3Z)-6-chloro-2-oxo-3-(pyridin-3-ylmethylidene)-2,3-dihydro-1H-indol-1-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-{[(3Z)-6-chloro-2-oxo-3-(pyridin-3-ylmethylidene)indol-1-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164275157
• PubChem CID: 16409162

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7265542
• LogD (pH = 7.4): 2.5306976
• Log P: 2.5574389
• Molar Refractivity: 130.5586 cm^3
• Polarizability: 48.94324 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds