3-(5-chloro-1H-indol-3-yl)propan-1-amine

• ChemBase ID: 193816
• Molecular Formular: C11H13ClN2
• Molecular Mass: 208.68732
• Monoisotopic Mass: 208.07672611
• SMILES: [nH]1cc(c2c1ccc(c2)Cl)CCCN
• Canonical SMILES: NCCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C11H13ClN2/c12-9-3-4-11-10(6-9)8(7-14-11)2-1-5-13/h3-4,6-7,14H,1-2,5,13H2
• InChIKey: LHRVIXGXFXJLTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-1H-indol-3-yl)propan-1-amine
• IUPAC Traditional name: 3-(5-chloro-1H-indol-3-yl)propan-1-amine

Database IDs

• PubChem SID: 164249726
• PubChem CID: 1636429

CALCULATED PROPERTIES

• Acid pKa: 17.193308
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.48493767
• LogD (pH = 7.4): 0.037542652
• Log P: 2.5350509
• Molar Refractivity: 59.7787 cm^3
• Polarizability: 24.391512 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds