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

• ChemBase ID: 223381
• Molecular Formular: C21H20ClN3O
• Molecular Mass: 365.856
• Monoisotopic Mass: 365.12948996
• SMILES: n1(c2c(cc1)c(ccc2)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(CCNC(=O)Cn1ccc3c1cccc3C)c[nH]2
• InChI: InChI=1S/C21H20ClN3O/c1-14-3-2-4-20-17(14)8-10-25(20)13-21(26)23-9-7-15-12-24-19-6-5-16(22)11-18(15)19/h2-6,8,10-12,24H,7,9,13H2,1H3,(H,23,26)
• InChIKey: BBCRBAQANUGADN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methyl-1H-indol-1-yl)acetamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methylindol-1-yl)acetamide

Database IDs

• PubChem SID: 164279291
• PubChem CID: 49652183

CALCULATED PROPERTIES

• Acid pKa: 15.041965
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.419763
• LogD (pH = 7.4): 4.419763
• Log P: 4.419763
• Molar Refractivity: 105.1448 cm^3
• Polarizability: 42.571423 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