6-(propan-2-yl)-1H-indole

• ChemBase ID: 142759
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: CC(C)c1ccc2cc[nH]c2c1
• Canonical SMILES: CC(c1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C11H13N/c1-8(2)10-4-3-9-5-6-12-11(9)7-10/h3-8,12H,1-2H3
• InChIKey: UUNKRAWCQSWCJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)-1H-indole
• IUPAC Traditional name: 6-isopropyl-1H-indole
• Synonyms: 6-Isopropyl-1H-indole; 6-Isopropylindole; 6-异丙基-1H-吲哚; 6-异丙基吲哚

Database IDs

• CAS Number: 32996-24-0
• MDL Number: MFCD07369790
• PubChem SID: 24884099; 162236985
• PubChem CID: 16217960

CALCULATED PROPERTIES

• Acid pKa: 16.583082
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.317017
• LogD (pH = 7.4): 3.317017
• Log P: 3.317017
• Molar Refractivity: 51.3353 cm^3
• Polarizability: 21.113234 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-40 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H13N

DETAILS

Sigma Aldrich - 655341

Packaging
1, 5 g in glass bottle
Application

• Reactant for preparation of potent and selective 5-HT7 receptor ligands1
• Reactant in triflic acid-catalyzed stereoselective Friedel-Crafts aminoalkylation reactions2