(3R,4R)-3-{1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}-4-(1H-indol-3-yl)pyrrolidine-2,5-dione

• ChemBase ID: 312712
• Molecular Formular: C23H19N3O2
• Molecular Mass: 369.41586
• Monoisotopic Mass: 369.14772686
• SMILES: N1C(=O)[C@H]([C@@H](C1=O)c1c[nH]c2c1cccc2)c1c2c3n(c1)CCCc3ccc2
• Canonical SMILES: O=C1NC(=O)[C@H]([C@@H]1c1c[nH]c2c1cccc2)c1cn2c3c1cccc3CCC2
• InChI: InChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)/t19-,20-/m0/s1
• InChIKey: UCEQXRCJXIVODC-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-{1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
• IUPAC Traditional name: (3R,4R)-3-{1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
• Synonyms: ARQ 197 (Tivantinib)

Database IDs

• CAS Number: 905854-02-6

CALCULATED PROPERTIES

• Acid pKa: 9.722874
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2657404
• LogD (pH = 7.4): 3.2637296
• Log P: 3.2657661
• Molar Refractivity: 106.6007 cm^3
• Polarizability: 42.919666 Å^3
• Polar Surface Area: 66.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: c-Met

Product Information

• Salt Data: Free Base