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

• ChemBase ID: 223642
• Molecular Formular: C21H20BrN3O
• Molecular Mass: 410.307
• Monoisotopic Mass: 409.07897428
• SMILES: c12ccn(c1cccc2Br)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCn1ccc2c1cccc2Br)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20BrN3O/c22-18-5-3-7-20-17(18)9-12-25(20)13-10-21(26)23-11-8-15-14-24-19-6-2-1-4-16(15)19/h1-7,9,12,14,24H,8,10-11,13H2,(H,23,26)
• InChIKey: IMMYSKDVVQXVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279552
• PubChem CID: 49652382

CALCULATED PROPERTIES

• Acid pKa: 15.244099
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.308062
• LogD (pH = 7.4): 4.308062
• Log P: 4.308062
• Molar Refractivity: 107.621 cm^3
• Polarizability: 43.385395 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