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

• ChemBase ID: 202887
• Molecular Formular: C23H23ClN4O4
• Molecular Mass: 454.90612
• Monoisotopic Mass: 454.14078292
• SMILES: c1(c(c2c([nH]1)cccc2Cl)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)c(Cl)ccc2
• InChI: InChI=1S/C23H23ClN4O4/c1-32-23(31)22-21(20-15(24)4-2-5-16(20)25-22)26-18(29)12-27-9-13-8-14(11-27)17-6-3-7-19(30)28(17)10-13/h2-7,13-14,25H,8-12H2,1H3,(H,26,29)
• InChIKey: XNHAYVGJWRCDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-3-{2-[(1R,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 4-chloro-3-{2-[(1R,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: 164258797
• PubChem CID: 16400417

CALCULATED PROPERTIES

• Acid pKa: 10.3298435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7627569
• LogD (pH = 7.4): 2.1396601
• Log P: 2.2917643
• Molar Refractivity: 124.379 cm^3
• Polarizability: 47.06928 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