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

• ChemBase ID: 226466
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: n1(cc(c2c1cccc2)CCC(=O)NCCc1cc(c(cc1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(CCNC(=O)CCc2cn(c3c2cccc3)C(C)C)ccc1OC
• InChI: InChI=1S/C24H30N2O3/c1-17(2)26-16-19(20-7-5-6-8-21(20)26)10-12-24(27)25-14-13-18-9-11-22(28-3)23(15-18)29-4/h5-9,11,15-17H,10,12-14H2,1-4H3,(H,25,27)
• InChIKey: CFLWJKGONVMBRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282376
• PubChem CID: 71753631

CALCULATED PROPERTIES

• Acid pKa: 15.833716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2659087
• LogD (pH = 7.4): 4.265909
• Log P: 4.265909
• Molar Refractivity: 116.1301 cm^3
• Polarizability: 46.042374 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds