N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(propan-2-yl)-1H-indole-4-carboxamide

• ChemBase ID: 227963
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: n1(c2c(cc1)c(C(=O)NCCc1cc(c(cc1)OC)OC)ccc2)C(C)C
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1cccc2c1ccn2C(C)C
• InChI: InChI=1S/C22H26N2O3/c1-15(2)24-13-11-17-18(6-5-7-19(17)24)22(25)23-12-10-16-8-9-20(26-3)21(14-16)27-4/h5-9,11,13-15H,10,12H2,1-4H3,(H,23,25)
• InChIKey: ZSGBJNXWZIXARQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(propan-2-yl)-1H-indole-4-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-isopropylindole-4-carboxamide

Database IDs

• PubChem SID: 164283873
• PubChem CID: 71755083

CALCULATED PROPERTIES

• Acid pKa: 15.326284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8411748
• LogD (pH = 7.4): 3.841175
• Log P: 3.841175
• Molar Refractivity: 107.4777 cm^3
• Polarizability: 42.137222 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds