N-[2-(1H-indol-3-yl)ethyl]-3-(4-methyl-1H-indol-1-yl)propanamide

• ChemBase ID: 224735
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: n1(c2c(cc1)c(ccc2)C)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCn1ccc2c1cccc2C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O/c1-16-5-4-8-21-18(16)10-13-25(21)14-11-22(26)23-12-9-17-15-24-20-7-3-2-6-19(17)20/h2-8,10,13,15,24H,9,11-12,14H2,1H3,(H,23,26)
• InChIKey: NOMRFTWFRSNCLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280645
• PubChem CID: 52905258

CALCULATED PROPERTIES

• Acid pKa: 15.877275
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.052731
• LogD (pH = 7.4): 4.052731
• Log P: 4.052731
• Molar Refractivity: 105.0394 cm^3
• Polarizability: 42.63017 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