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

• ChemBase ID: 219142
• Molecular Formular: C21H20ClN3O
• Molecular Mass: 365.856
• Monoisotopic Mass: 365.12948996
• SMILES: [nH]1cc(c2c1ccc(c2)Cl)CCNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C21H20ClN3O/c22-16-6-7-20-18(11-16)15(13-25-20)9-10-23-21(26)8-5-14-12-24-19-4-2-1-3-17(14)19/h1-4,6-7,11-13,24-25H,5,8-10H2,(H,23,26)
• InChIKey: XZWNRDMELGEOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275052
• PubChem CID: 16409061

CALCULATED PROPERTIES

• Acid pKa: 15.24125
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 4.286999
• LogD (pH = 7.4): 4.286999
• Log P: 4.286999
• Molar Refractivity: 105.0309 cm^3
• Polarizability: 42.651768 Å^3
• Polar Surface Area: 60.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds