ethyl 5-methoxy-3-[(E)-2-{6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl}diazen-1-yl]-1H-indole-2-carboxylate

• ChemBase ID: 201870
• Molecular Formular: C23H25N5O4
• Molecular Mass: 435.4757
• Monoisotopic Mass: 435.19065431
• SMILES: c1(c(c2c([nH]1)ccc(c2)OC)/N=N/N1CC2c3n(c(=O)ccc3)CC(C2)C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1/N=N/N1CC3CC(C1)c1n(C3)c(=O)ccc1)cc(cc2)OC
• InChI: InChI=1S/C23H25N5O4/c1-3-32-23(30)22-21(17-10-16(31-2)7-8-18(17)24-22)25-26-27-11-14-9-15(13-27)19-5-4-6-20(29)28(19)12-14/h4-8,10,14-15,24H,3,9,11-13H2,1-2H3/b26-25+
• InChIKey: OZLMLADODAJPFY-OCEACIFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methoxy-3-[(E)-2-{6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl}diazen-1-yl]-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5-methoxy-3-[(E)-2-{6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl}diazen-1-yl]-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 164257780
• PubChem CID: 6161493

CALCULATED PROPERTIES

• Acid pKa: 9.069366
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.501098
• LogD (pH = 7.4): 2.4931386
• Log P: 2.5012012
• Molar Refractivity: 125.2321 cm^3
• Polarizability: 46.22951 Å^3
• Polar Surface Area: 99.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds