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

• ChemBase ID: 199027
• Molecular Formular: C23H23ClN4O4
• Molecular Mass: 454.90612
• Monoisotopic Mass: 454.14078292
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)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)cc(cc2)Cl
• InChI: InChI=1S/C23H23ClN4O4/c1-32-23(31)22-21(16-8-15(24)5-6-17(16)25-22)26-19(29)12-27-9-13-7-14(11-27)18-3-2-4-20(30)28(18)10-13/h2-6,8,13-14,25H,7,9-12H2,1H3,(H,26,29)/t13-,14+/m1/s1
• InChIKey: JPLZQCYIKGNGEV-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-3-{2-[(1S,9R)-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 5-chloro-3-{2-[(1S,9R)-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: 164254937
• PubChem CID: 1754046

CALCULATED PROPERTIES

• Acid pKa: 10.484611
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74062663
• LogD (pH = 7.4): 2.1329143
• Log P: 2.2917643
• Molar Refractivity: 124.379 cm^3
• Polarizability: 47.05588 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