2-amino-1-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]ethanone

C20H14Cl2F4N2O — CID 123831405

IUPAC2-amino-1-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]ethanone
SMILESNCC(=O)n1ccc2cc(C=CC(c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C20H14Cl2F4N2O/c21-15-8-13(9-16(22)19(15)23)14(20(24,25)26)3-1-11-2-4-17-12(7-11)5-6-28(17)18(29)10-27/h1-9,14H,10,27H2
InChIKeyQSLAGTHYJVVKFZ-UHFFFAOYSA-N
MW445.24 g/mol
LogP6.05
Rot. Bonds4

About 2-amino-1-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]ethanone

2-amino-1-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]ethanone (PubChem CID 123831405) has the molecular formula C20H14Cl2F4N2O and a molecular weight of 445.24 g/mol. Its IUPAC name is 2-amino-1-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]ethanone
PubChem CID123831405
Molecular FormulaC20H14Cl2F4N2O
Molecular Weight445.24 g/mol
Exact Mass444.04
IUPAC Name2-amino-1-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]ethanone
SMILESNCC(=O)n1ccc2cc(C=CC(c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C20H14Cl2F4N2O/c21-15-8-13(9-16(22)19(15)23)14(20(24,25)26)3-1-11-2-4-17-12(7-11)5-6-28(17)18(29)10-27/h1-9,14H,10,27H2
InChIKeyQSLAGTHYJVVKFZ-UHFFFAOYSA-N
XLogP6.05
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.24
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-amino-1-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]ethanone?
The IUPAC name of 2-amino-1-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]ethanone (CID 123831405) is 2-amino-1-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]ethanone is NCC(=O)n1ccc2cc(C=CC(c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)ccc21.
What is the InChIKey of 2-amino-1-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]ethanone?
The InChIKey is QSLAGTHYJVVKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F4N2O/c21-15-8-13(9-16(22)19(15)23)14(20(24,25)26)3-1-11-2-4-17-12(7-11)5-6-28(17)18(29)10-27/h1-9,14H,10,27H2.
What are the key properties of 2-amino-1-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]ethanone?
2-amino-1-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]ethanone has a molecular weight of 445.24 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]ethanone is sourced from PubChem (CID 123831405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).