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

• ChemBase ID: 224239
• Molecular Formular: C22H22ClN3O2
• Molecular Mass: 395.88198
• Monoisotopic Mass: 395.14005464
• SMILES: c12ccn(c1cccc2OC)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: COc1cccc2c1ccn2CCC(=O)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C22H22ClN3O2/c1-28-21-4-2-3-20-17(21)8-11-26(20)12-9-22(27)24-10-7-15-14-25-19-6-5-16(23)13-18(15)19/h2-6,8,11,13-14,25H,7,9-10,12H2,1H3,(H,24,27)
• InChIKey: PWSAWLJUJPHCDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280149
• PubChem CID: 51052223

CALCULATED PROPERTIES

• Acid pKa: 15.175391
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.985683
• LogD (pH = 7.4): 3.9856832
• Log P: 3.9856832
• Molar Refractivity: 111.2662 cm^3
• Polarizability: 45.146393 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds