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

• ChemBase ID: 224010
• Molecular Formular: C20H18ClN3O
• Molecular Mass: 351.82942
• Monoisotopic Mass: 351.11383989
• SMILES: n1(ccc2c1cccc2)CC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(CCNC(=O)Cn1ccc3c1cccc3)c[nH]2
• InChI: InChI=1S/C20H18ClN3O/c21-16-5-6-18-17(11-16)15(12-23-18)7-9-22-20(25)13-24-10-8-14-3-1-2-4-19(14)24/h1-6,8,10-12,23H,7,9,13H2,(H,22,25)
• InChIKey: LKHDOMVZSQMBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279920
• PubChem CID: 49652661

CALCULATED PROPERTIES

• Acid pKa: 14.986272
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.9063416
• LogD (pH = 7.4): 3.9063416
• Log P: 3.9063416
• Molar Refractivity: 100.1036 cm^3
• Polarizability: 40.805958 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