3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indole

HCID 736229

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Basic information

CAS: 93957-49-4
Standard SMILES: CC(C)n1cc(-c2ccc(F)cc2)c2ccccc21
InChIKey: ZDZJOIIBECYKAJ-UHFFFAOYSA-N
Molecular formula: C17H16FN
Average molar mass: 253.31 g/mol
Monoisotopic mass: 253.12667773

Names & identifiers

Preferred name: 3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indole
IUPAC: 3-(4-fluorophenyl)-1-propan-2-ylindole
English name: 3-(4-Fluorophenyl)-1-isopropyl-1H-indole
Molecular formula: C17H16FN
Molecular weight: 253.31

Names & synonyms

93957-49-41-ISOPROPYL-3-(4-FLUOROPHENYL)INDOLE3-(4-Fluorophenyl)-1-(1-Methylethyl)-1H-Indole1H-Indole, 3-(4-fluorophenyl)-1-(1-methylethyl)-UNII-81O8547A4Z81O8547A4ZDTXSID00239939RefChem:924343-(4-Fluoro Phenyl)-1-(1-Methylethyl)-IndoleDTXCID00162430618-987-73-(4-fluorophenyl)-1-isopropyl-1h-indole

Show more names

3-(4-Fluorophenyl)-1Fluvastatin Impurity 14N-Isopropyl-3-(4-fluorphenyl)indol1-Isopropyl-3-(4-flrorophenyl)-indole1-ISOPROPYL-3-(4-FLUOROROPHENYL)-INDOLE3-(4-Fluorophenyl)-1-isopropylindole>

3-(4-Fluorophenyl)-1-isopropylindole3-(4-fluorophenyl)-1-propan-2-ylindoleMFCD01075733(4-FLUOROPHENYL)-1-ISOPROPYL-3-INDOLE3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indoleC17H16FN3-(4-fluorophenyl)-1-(methylethyl)indole3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indole;

Database identifiers

CAS: 93957-49-4
PubChem CID: 736229
DTXSID: DTXSID00239939
UNII: 81O8547A4Z
EC Number: 418-790-4、618-987-7
Nikkaji: J477.158C

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 4.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 19
Formal charge: 0
Complexity: 296

Physicochemical properties

Melting point: 96 · 96-97°C
Boiling point: 389.6 · 389.6±25.0 °C(Predicted)
Density: 1.08 · 1.08±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: Solid
color: Off-White Crystalline
BRN: 4457093 · 4457093
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
SMILES: N1(C(C)C)C2=C(C=CC=C2)C(C2=CC=C(F)C=C2)=C1
CAS DataBase Reference: 93957 · 93957-49-4(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 81 O8547A4Z · 81O8547A4Z
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 413 · H413
Precautionary statements: 501 · P501-P273
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-53
Safety Statements: 26 · 26-36-61
Hazard Note: Irritant
HS Code: 2933998090 · 2933998090
REACH Registrations: Inactive