5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-1-methyl-2,3-dihydroindole

C19H15Cl2F4N — CID 138701824

IUPAC5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-1-methyl-2,3-dihydroindole
SMILESCN1CCc2cc(/C=C/C(c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C19H15Cl2F4N/c1-26-7-6-12-8-11(3-5-17(12)26)2-4-14(19(23,24)25)13-9-15(20)18(22)16(21)10-13/h2-5,8-10,14H,6-7H2,1H3/b4-2+
InChIKeyZGNCQFUWHPMUQH-DUXPYHPUSA-N
MW404.23 g/mol
LogP6.48
Rot. Bonds3

About 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-1-methyl-2,3-dihydroindole

5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-1-methyl-2,3-dihydroindole (PubChem CID 138701824) has the molecular formula C19H15Cl2F4N and a molecular weight of 404.23 g/mol. Its IUPAC name is 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-1-methyl-2,3-dihydroindole.

Molecular Properties

Compound Name5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-1-methyl-2,3-dihydroindole
PubChem CID138701824
Molecular FormulaC19H15Cl2F4N
Molecular Weight404.23 g/mol
Exact Mass403.05
IUPAC Name5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-1-methyl-2,3-dihydroindole
SMILESCN1CCc2cc(/C=C/C(c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C19H15Cl2F4N/c1-26-7-6-12-8-11(3-5-17(12)26)2-4-14(19(23,24)25)13-9-15(20)18(22)16(21)10-13/h2-5,8-10,14H,6-7H2,1H3/b4-2+
InChIKeyZGNCQFUWHPMUQH-DUXPYHPUSA-N
XLogP6.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.23
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-1-methyl-2,3-dihydroindole?
The IUPAC name of 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-1-methyl-2,3-dihydroindole (CID 138701824) is 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-1-methyl-2,3-dihydroindole.
What is the SMILES notation for 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-1-methyl-2,3-dihydroindole?
The canonical SMILES for 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-1-methyl-2,3-dihydroindole is CN1CCc2cc(/C=C/C(c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)ccc21.
What is the InChIKey of 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-1-methyl-2,3-dihydroindole?
The InChIKey is ZGNCQFUWHPMUQH-DUXPYHPUSA-N. The full InChI is InChI=1S/C19H15Cl2F4N/c1-26-7-6-12-8-11(3-5-17(12)26)2-4-14(19(23,24)25)13-9-15(20)18(22)16(21)10-13/h2-5,8-10,14H,6-7H2,1H3/b4-2+.
What are the key properties of 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-1-methyl-2,3-dihydroindole?
5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-1-methyl-2,3-dihydroindole has a molecular weight of 404.23 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-1-methyl-2,3-dihydroindole is sourced from PubChem (CID 138701824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).