N-[4-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-2-[4-(2-methylpropyl)phenyl]propanamide

• ChemBase ID: 219119
• Molecular Formular: C27H31N3O2S
• Molecular Mass: 461.61894
• Monoisotopic Mass: 461.21369825
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)c1nc(NC(=O)C(c2ccc(cc2)CC(C)C)C)sc1
• Canonical SMILES: COc1ccc2c(c1)c(c1csc(n1)NC(=O)C(c1ccc(cc1)CC(C)C)C)c(n2C)C
• InChI: InChI=1S/C27H31N3O2S/c1-16(2)13-19-7-9-20(10-8-19)17(3)26(31)29-27-28-23(15-33-27)25-18(4)30(5)24-12-11-21(32-6)14-22(24)25/h7-12,14-17H,13H2,1-6H3,(H,28,29,31)
• InChIKey: JGYHMEVFOSFVET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-1,3-thiazol-2-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
• IUPAC Traditional name: N-[4-(5-methoxy-1,2-dimethylindol-3-yl)-1,3-thiazol-2-yl]-2-[4-(2-methylpropyl)phenyl]propanamide

Database IDs

• PubChem SID: 164275029
• PubChem CID: 16409036

CALCULATED PROPERTIES

• Acid pKa: 10.675456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.018304
• LogD (pH = 7.4): 7.018088
• Log P: 7.0183067
• Molar Refractivity: 136.0512 cm^3
• Polarizability: 53.952908 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds