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

• ChemBase ID: 187165
• Molecular Formular: C23H24N4O4
• Molecular Mass: 420.46106
• Monoisotopic Mass: 420.17975527
• SMILES: c1(c(c2c([nH]1)cccc2)NC(=O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)CN1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)cccc2
• InChI: InChI=1S/C23H24N4O4/c1-31-23(30)22-21(16-5-2-3-6-17(16)24-22)25-19(28)13-26-10-14-9-15(12-26)18-7-4-8-20(29)27(18)11-14/h2-8,14-15,24H,9-13H2,1H3,(H,25,28)/t14-,15+/m0/s1
• InChIKey: XSEXMNPEFWBCOD-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{2-[(1R,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: methyl 3-{2-[(1R,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: 164243075
• PubChem CID: 1757352

CALCULATED PROPERTIES

• Acid pKa: 10.571243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.105360545
• LogD (pH = 7.4): 1.5187404
• Log P: 1.6877196
• Molar Refractivity: 119.5742 cm^3
• Polarizability: 45.170795 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds