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

• ChemBase ID: 189081
• Molecular Formular: C25H27FN4O4
• Molecular Mass: 466.5046832
• Monoisotopic Mass: 466.20163358
• SMILES: c1(c(c2c([nH]1)ccc(c2)F)NC(=O)C(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)C(N1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)C)cc(cc2)F
• InChI: InChI=1S/C25H27FN4O4/c1-3-34-25(33)23-22(18-10-17(26)7-8-19(18)27-23)28-24(32)14(2)29-11-15-9-16(13-29)20-5-4-6-21(31)30(20)12-15/h4-8,10,14-16,27H,3,9,11-13H2,1-2H3,(H,28,32)/t14?,15?,16-/m0/s1
• InChIKey: XUZQJTFOHGPVPY-GPANFISMSA-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]propanamido}-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]propanamido}-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 164244991
• PubChem CID: 16397245

CALCULATED PROPERTIES

• Acid pKa: 10.601495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9754971
• LogD (pH = 7.4): 2.5097783
• Log P: 2.7559938
• Molar Refractivity: 129.0331 cm^3
• Polarizability: 48.52871 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds