3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indole

• ChemBase ID: 97217
• Molecular Formular: C17H16FN
• Molecular Mass: 253.3140432
• Monoisotopic Mass: 253.12667774
• SMILES: n1(c2c(cccc2)c(c1)c1ccc(cc1)F)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C17H16FN/c1-12(2)19-11-16(13-7-9-14(18)10-8-13)15-5-3-4-6-17(15)19/h3-12H,1-2H3
• InChIKey: ZDZJOIIBECYKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indole
• IUPAC Traditional name: 3-(4-fluorophenyl)-1-isopropylindole
• Synonyms: 1-Isopropyl-3-(4-fluorophenyl)indole; 3-(4-Fluorophenyl)-1-isopropylindole; 3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indole; 1-Isopropyl-3-(4-fluorophenyl)indole; (4-Fluorophenyl)-1-isopropyl-3-indole 98%; 1-异丙基-3-(4-氟苯基)吲哚

Database IDs

• CAS Number: 93957-49-4
• EC Number: 418-790-4
• MDL Number: MFCD01075733
• Beilstein Number: 4457093
• PubChem SID: 162083828
• PubChem CID: 736229

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.858994
• LogD (pH = 7.4): 4.858994
• Log P: 4.858994
• Molar Refractivity: 76.5612 cm^3
• Polarizability: 31.69706 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White Crystalline Solid
• Melting Point: 94-96°C; 95-98°C; 96-97°C

Safety Information

• Storage Warning: Irritant
• Risk Statements: 53
• Safety Statements: 61
• TSCA Listed: 否
• GHS Hazard statements: H413
• GHS Precautionary statements: P273

Product Information

• Purity: 98%