3-(6-bromo-1H-indol-1-yl)-N-(1H-indol-5-yl)propanamide

• ChemBase ID: 219990
• Molecular Formular: C19H16BrN3O
• Molecular Mass: 382.25384
• Monoisotopic Mass: 381.04767415
• SMILES: n1(c2c(cc1)ccc(c2)Br)CCC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)CCn1ccc2c1cc(Br)cc2
• InChI: InChI=1S/C19H16BrN3O/c20-15-2-1-13-6-9-23(18(13)12-15)10-7-19(24)22-16-3-4-17-14(11-16)5-8-21-17/h1-6,8-9,11-12,21H,7,10H2,(H,22,24)
• InChIKey: QJJSOPFVEVTLIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-bromo-1H-indol-1-yl)-N-(1H-indol-5-yl)propanamide
• IUPAC Traditional name: 3-(6-bromoindol-1-yl)-N-(1H-indol-5-yl)propanamide

Database IDs

• PubChem SID: 164275900
• PubChem CID: 17571855

CALCULATED PROPERTIES

• Acid pKa: 13.883675
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.3124967
• LogD (pH = 7.4): 4.312496
• Log P: 4.3124967
• Molar Refractivity: 99.8118 cm^3
• Polarizability: 39.688538 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