N-[(1Z)-1-(1-methyl-1H-indol-3-yl)-3-oxo-3-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide

• ChemBase ID: 220425
• Molecular Formular: C30H28N4O3
• Molecular Mass: 492.56832
• Monoisotopic Mass: 492.21614078
• SMILES: n12c(C3CN(C(=O)/C(=C/c4cn(c5c4cccc5)C)/NC(=O)c4ccccc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(/C(=C/c1cn(c2c1cccc2)C)/NC(=O)c1ccccc1)N1C[C@@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C30H28N4O3/c1-32-18-22(24-10-5-6-11-27(24)32)15-25(31-29(36)21-8-3-2-4-9-21)30(37)33-16-20-14-23(19-33)26-12-7-13-28(35)34(26)17-20/h2-13,15,18,20,23H,14,16-17,19H2,1H3,(H,31,36)/b25-15-
• InChIKey: FTDLLNORSWXINE-MYYYXRDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1Z)-1-(1-methyl-1H-indol-3-yl)-3-oxo-3-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide
• IUPAC Traditional name: N-[(1Z)-1-(1-methylindol-3-yl)-3-oxo-3-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]prop-1-en-2-yl]benzamide

Database IDs

• PubChem SID: 164276335
• PubChem CID: 45356341

CALCULATED PROPERTIES

• Acid pKa: 13.243741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.52905
• LogD (pH = 7.4): 2.5291395
• Log P: 2.5291412
• Molar Refractivity: 146.6328 cm^3
• Polarizability: 55.08464 Å^3
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds