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

• ChemBase ID: 191626
• Molecular Formular: C23H24N4O4
• Molecular Mass: 420.46106
• Monoisotopic Mass: 420.17975527
• 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)O
• Canonical SMILES: O=C(Nc1c([nH]c2c1cc(C)cc2)C(=O)O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H24N4O4/c1-13-5-6-17-16(7-13)21(22(24-17)23(30)31)25-19(28)12-26-9-14-8-15(11-26)18-3-2-4-20(29)27(18)10-14/h2-7,14-15,24H,8-12H2,1H3,(H,25,28)(H,30,31)
• InChIKey: VZUUOOZVEKTEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-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-carboxylic acid
• IUPAC Traditional name: 5-methyl-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-carboxylic acid

Database IDs

• PubChem SID: 164247536
• PubChem CID: 16397695

CALCULATED PROPERTIES

• Acid pKa: 3.7136962
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8007674
• LogD (pH = 7.4): -1.1141635
• Log P: -0.8085473
• Molar Refractivity: 119.8463 cm^3
• Polarizability: 44.840904 Å^3
• Polar Surface Area: 105.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds