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

• ChemBase ID: 224698
• Molecular Formular: C21H20ClN3O
• Molecular Mass: 365.856
• Monoisotopic Mass: 365.12948996
• SMILES: n1(c2c(cc1)ccc(c2)Cl)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCn1ccc2c1cc(Cl)cc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20ClN3O/c22-17-6-5-15-8-11-25(20(15)13-17)12-9-21(26)23-10-7-16-14-24-19-4-2-1-3-18(16)19/h1-6,8,11,13-14,24H,7,9-10,12H2,(H,23,26)
• InChIKey: FHBSDWZIPJTNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280608
• PubChem CID: 52905217

CALCULATED PROPERTIES

• Acid pKa: 15.304966
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.1433544
• LogD (pH = 7.4): 4.1433544
• Log P: 4.1433544
• Molar Refractivity: 104.803 cm^3
• Polarizability: 42.65469 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds