3-(4-bromo-1H-indol-1-yl)-N-(1H-indol-4-yl)propanamide

• ChemBase ID: 225404
• Molecular Formular: C19H16BrN3O
• Molecular Mass: 382.25384
• Monoisotopic Mass: 381.04767415
• SMILES: c12ccn(c1cccc2Br)CCC(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1cc[nH]2)CCn1ccc2c1cccc2Br
• InChI: InChI=1S/C19H16BrN3O/c20-15-3-1-6-18-13(15)8-11-23(18)12-9-19(24)22-17-5-2-4-16-14(17)7-10-21-16/h1-8,10-11,21H,9,12H2,(H,22,24)
• InChIKey: JENJHIGWNGSILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281314
• PubChem CID: 56763607

CALCULATED PROPERTIES

• Acid pKa: 13.202434
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.3124967
• LogD (pH = 7.4): 4.3124957
• Log P: 4.3124967
• Molar Refractivity: 99.8118 cm^3
• Polarizability: 39.694904 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