3-(6-chloro-1H-indol-1-yl)-N-(1H-indol-6-yl)propanamide

• ChemBase ID: 225265
• Molecular Formular: C19H16ClN3O
• Molecular Mass: 337.80284
• Monoisotopic Mass: 337.09818983
• SMILES: n1(c2c(cc1)ccc(c2)Cl)CCC(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]cc2)CCn1ccc2c1cc(Cl)cc2
• InChI: InChI=1S/C19H16ClN3O/c20-15-3-1-14-6-9-23(18(14)11-15)10-7-19(24)22-16-4-2-13-5-8-21-17(13)12-16/h1-6,8-9,11-12,21H,7,10H2,(H,22,24)
• InChIKey: RJOHCFXYWRVDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloro-1H-indol-1-yl)-N-(1H-indol-6-yl)propanamide
• IUPAC Traditional name: 3-(6-chloroindol-1-yl)-N-(1H-indol-6-yl)propanamide

Database IDs

• PubChem SID: 164281175
• PubChem CID: 56723805

CALCULATED PROPERTIES

• Acid pKa: 13.736248
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.1477885
• LogD (pH = 7.4): 4.1477885
• Log P: 4.1477885
• Molar Refractivity: 96.9938 cm^3
• Polarizability: 38.951073 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