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

• ChemBase ID: 189005
• Molecular Formular: C25H28N4O6
• Molecular Mass: 480.51302
• Monoisotopic Mass: 480.20088464
• SMILES: c1(c(c2c([nH]1)cc(c(c2)OC)OC)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(c(c2)OC)OC
• InChI: InChI=1S/C25H28N4O6/c1-33-19-8-16-17(9-20(19)34-2)26-24(25(32)35-3)23(16)27-21(30)13-28-10-14-7-15(12-28)18-5-4-6-22(31)29(18)11-14/h4-6,8-9,14-15,26H,7,10-13H2,1-3H3,(H,27,30)/t14?,15-/m0/s1
• InChIKey: BHXXJNAYAGRHOP-LOACHALJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5,6-dimethoxy-3-{2-[(1S,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 5,6-dimethoxy-3-{2-[(1S,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: 164244915
• PubChem CID: 1789144

CALCULATED PROPERTIES

• Acid pKa: 10.817944
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.19783796
• LogD (pH = 7.4): 1.2075781
• Log P: 1.372377
• Molar Refractivity: 132.5006 cm^3
• Polarizability: 50.22828 Å^3
• Polar Surface Area: 113.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds