4-[5,7-dichloro-2-(pyridin-3-yl)-1H-indol-3-yl]butan-1-amine

• ChemBase ID: 28544
• Molecular Formular: C17H17Cl2N3
• Molecular Mass: 334.24298
• Monoisotopic Mass: 333.07995292
• SMILES: c1([nH]c2c(c1CCCCN)cc(cc2Cl)Cl)c1cnccc1
• Canonical SMILES: NCCCCc1c([nH]c2c1cc(Cl)cc2Cl)c1cccnc1
• InChI: InChI=1S/C17H17Cl2N3/c18-12-8-14-13(5-1-2-6-20)16(11-4-3-7-21-10-11)22-17(14)15(19)9-12/h3-4,7-10,22H,1-2,5-6,20H2
• InChIKey: YVCIYEUWRNKWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5,7-dichloro-2-(pyridin-3-yl)-1H-indol-3-yl]butan-1-amine
• IUPAC Traditional name: 4-[5,7-dichloro-2-(pyridin-3-yl)-1H-indol-3-yl]butan-1-amine
• Synonyms: 4-(5,7-Dichloro-2-pyridin-3-yl-1H-indol-3-yl)-butan-1-amine

Database IDs

• MDL Number: MFCD05193224
• PubChem SID: 160991851
• PubChem CID: 3924244

CALCULATED PROPERTIES

• Acid pKa: 14.539788
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8681192
• LogD (pH = 7.4): 1.3286705
• Log P: 3.9332182
• Molar Refractivity: 92.0413 cm^3
• Polarizability: 38.16593 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false