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

• ChemBase ID: 223741
• Molecular Formular: C20H18ClN3O
• Molecular Mass: 351.82942
• Monoisotopic Mass: 351.11383989
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(CCNC(=O)c1cn(c3c1cccc3)C)c[nH]2
• InChI: InChI=1S/C20H18ClN3O/c1-24-12-17(15-4-2-3-5-19(15)24)20(25)22-9-8-13-11-23-18-7-6-14(21)10-16(13)18/h2-7,10-12,23H,8-9H2,1H3,(H,22,25)
• InChIKey: UJOVHKPBAWCBQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279651
• PubChem CID: 49652456

CALCULATED PROPERTIES

• Acid pKa: 15.122595
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.0859413
• LogD (pH = 7.4): 4.0859413
• Log P: 4.0859413
• Molar Refractivity: 101.2752 cm^3
• Polarizability: 40.50705 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds