ethyl 3-[(tert-butylcarbamoyl)({N-[(4-chlorophenyl)methyl]formamido})methyl]-6-chloro-1H-indole-2-carboxylate

• ChemBase ID: 313230
• Molecular Formular: C25H27Cl2N3O4
• Molecular Mass: 504.40558
• Monoisotopic Mass: 503.13786172
• SMILES: c1c(ccc(c1)Cl)CN(C(C(=O)NC(C)(C)C)c1c([nH]c2c1ccc(c2)Cl)C(=O)OCC)C=O
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C(C(=O)NC(C)(C)C)N(Cc1ccc(cc1)Cl)C=O)ccc(c2)Cl
• InChI: InChI=1S/C25H27Cl2N3O4/c1-5-34-24(33)21-20(18-11-10-17(27)12-19(18)28-21)22(23(32)29-25(2,3)4)30(14-31)13-15-6-8-16(26)9-7-15/h6-12,14,22,28H,5,13H2,1-4H3,(H,29,32)
• InChIKey: OTUBDDRFPQLPKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(tert-butylcarbamoyl)({N-[(4-chlorophenyl)methyl]formamido})methyl]-6-chloro-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-[(tert-butylcarbamoyl)({N-[(4-chlorophenyl)methyl]formamido})methyl]-6-chloro-1H-indole-2-carboxylate
• Synonyms: YH239-EE

Database IDs

• CAS Number: 1364488-67-4

CALCULATED PROPERTIES

• Acid pKa: 10.336402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.565076
• LogD (pH = 7.4): 4.5646405
• Log P: 4.5650816
• Molar Refractivity: 132.6959 cm^3
• Polarizability: 52.288998 Å^3
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Mdm2

Product Information

• Salt Data: Free Base