3-(5-bromo-1H-indol-1-yl)-N-(1H-indol-4-yl)propanamide

• ChemBase ID: 225419
• Molecular Formular: C19H16BrN3O
• Molecular Mass: 382.25384
• Monoisotopic Mass: 381.04767415
• SMILES: n1(c2c(cc1)cc(cc2)Br)CCC(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1cc[nH]2)CCn1ccc2c1ccc(c2)Br
• InChI: InChI=1S/C19H16BrN3O/c20-14-4-5-18-13(12-14)7-10-23(18)11-8-19(24)22-17-3-1-2-16-15(17)6-9-21-16/h1-7,9-10,12,21H,8,11H2,(H,22,24)
• InChIKey: IWRPKMMNPAHPEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-1H-indol-1-yl)-N-(1H-indol-4-yl)propanamide
• IUPAC Traditional name: 3-(5-bromoindol-1-yl)-N-(1H-indol-4-yl)propanamide

Database IDs

• PubChem SID: 164281329
• PubChem CID: 56763621

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: 39.690933 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