methyl 5-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: 187192
• Molecular Formular: C24H26N4O4
• Molecular Mass: 434.48764
• Monoisotopic Mass: 434.19540533
• SMILES: c1(c(c2c([nH]1)ccc(c2)C)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)C
• InChI: InChI=1S/C24H26N4O4/c1-14-6-7-18-17(8-14)22(23(25-18)24(31)32-2)26-20(29)13-27-10-15-9-16(12-27)19-4-3-5-21(30)28(19)11-15/h3-8,15-16,25H,9-13H2,1-2H3,(H,26,29)/t15-,16+/m0/s1
• InChIKey: ZNPBDNKXXGCIQY-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-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 5-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: 164243102
• PubChem CID: 1757370

CALCULATED PROPERTIES

• Acid pKa: 10.764078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6042164
• LogD (pH = 7.4): 2.027352
• Log P: 2.201141
• Molar Refractivity: 124.6154 cm^3
• Polarizability: 46.93304 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