N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide

• ChemBase ID: 219187
• Molecular Formular: C21H23ClN2O3
• Molecular Mass: 386.87192
• Monoisotopic Mass: 386.13972029
• SMILES: [nH]1cc(c2c1ccc(c2)Cl)CCNC(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)ccc1OC
• InChI: InChI=1S/C21H23ClN2O3/c1-26-19-7-3-14(11-20(19)27-2)4-8-21(25)23-10-9-15-13-24-18-6-5-16(22)12-17(15)18/h3,5-7,11-13,24H,4,8-10H2,1-2H3,(H,23,25)
• InChIKey: BJIJSXGNINEQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide

Database IDs

• PubChem SID: 164275097
• PubChem CID: 16409102

CALCULATED PROPERTIES

• Acid pKa: 14.974462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8728945
• LogD (pH = 7.4): 3.8728948
• Log P: 3.8728948
• Molar Refractivity: 106.8708 cm^3
• Polarizability: 42.435307 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds