methyl 4-methoxy-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: 199136
• Molecular Formular: C24H26N4O5
• Molecular Mass: 450.48704
• Monoisotopic Mass: 450.19031995
• SMILES: c1(c(c2c([nH]1)cccc2OC)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(OC)ccc2
• InChI: InChI=1S/C24H26N4O5/c1-32-18-7-3-5-16-21(18)22(23(25-16)24(31)33-2)26-19(29)13-27-10-14-9-15(12-27)17-6-4-8-20(30)28(17)11-14/h3-8,14-15,25H,9-13H2,1-2H3,(H,26,29)
• InChIKey: VAUJOTSOAICCEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxy-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-methoxy-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: 164255046
• PubChem CID: 1754402

CALCULATED PROPERTIES

• Acid pKa: 10.682463
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2229875E-6
• LogD (pH = 7.4): 1.3778574
• Log P: 1.5300484
• Molar Refractivity: 126.0374 cm^3
• Polarizability: 47.700428 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds