1-(1H-indol-5-yl)propan-2-amine

• ChemBase ID: 125472
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: CC(N)Cc1cc2cc[nH]c2cc1
• Canonical SMILES: CC(Cc1ccc2c(c1)cc[nH]2)N
• InChI: InChI=1S/C11H14N2/c1-8(12)6-9-2-3-11-10(7-9)4-5-13-11/h2-5,7-8,13H,6,12H2,1H3
• InChIKey: AULGMISRJWGTBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-5-yl)propan-2-amine
• IUPAC Traditional name: 5-(2-aminopropyl)indole
• Synonyms: 5-(2-Aminopropyl)indole

Database IDs

• CAS Number: 3784-30-3
• PubChem SID: 162219822
• PubChem CID: 55253543
• Chemspider ID: 25991467
• Wikipedia Title: 5-(2-Aminopropyl)indole

CALCULATED PROPERTIES

• Acid pKa: 16.62253
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.1153173
• LogD (pH = 7.4): -0.5567361
• Log P: 1.9030125
• Molar Refractivity: 54.7917 cm^3
• Polarizability: 22.617964 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled (but covered under the Federal Analogue Act in the United States and Australia and likely under similar bills in other countries)