N-[2-(6-chloro-1H-indol-1-yl)ethyl]-2-(1H-indol-3-yl)acetamide

• ChemBase ID: 227148
• Molecular Formular: C20H18ClN3O
• Molecular Mass: 351.82942
• Monoisotopic Mass: 351.11383989
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NCCn1c2c(cc1)ccc(c2)Cl
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCCn1ccc2c1cc(Cl)cc2
• InChI: InChI=1S/C20H18ClN3O/c21-16-6-5-14-7-9-24(19(14)12-16)10-8-22-20(25)11-15-13-23-18-4-2-1-3-17(15)18/h1-7,9,12-13,23H,8,10-11H2,(H,22,25)
• InChIKey: XQRODJWIHOBBGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-chloro-1H-indol-1-yl)ethyl]-2-(1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-[2-(6-chloroindol-1-yl)ethyl]-2-(1H-indol-3-yl)acetamide

Database IDs

• PubChem SID: 164283058
• PubChem CID: 52026816

CALCULATED PROPERTIES

• Acid pKa: 15.158967
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.8546932
• LogD (pH = 7.4): 3.8546932
• Log P: 3.8546932
• Molar Refractivity: 100.048 cm^3
• Polarizability: 40.80752 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds