ethyl 5-fluoro-3-{2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamido}-1H-indole-2-carboxylate

• ChemBase ID: 187347
• Molecular Formular: C24H25FN4O4
• Molecular Mass: 452.4781032
• Monoisotopic Mass: 452.18598352
• SMILES: c1(c(c2c([nH]1)ccc(c2)F)NC(=O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)CN1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)cc(cc2)F
• InChI: InChI=1S/C24H25FN4O4/c1-2-33-24(32)23-22(17-9-16(25)6-7-18(17)26-23)27-20(30)13-28-10-14-8-15(12-28)19-4-3-5-21(31)29(19)11-14/h3-7,9,14-15,26H,2,8,10-13H2,1H3,(H,27,30)/t14?,15-/m0/s1
• InChIKey: SMJUTDPWVSPTSJ-LOACHALJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-fluoro-3-{2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetamido}-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5-fluoro-3-{2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetamido}-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 164243257
• PubChem CID: 1764571

CALCULATED PROPERTIES

• Polarizability: 46.692604 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.623548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.64377266
• LogD (pH = 7.4): 2.0309155
• Log P: 2.1872294
• Molar Refractivity: 124.5392 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds