2-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]ethyl 2,3-dihydro-1H-indole-5-carboxylate

C23H23F3N2O3 — CID 129294071

IUPAC2-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]ethyl 2,3-dihydro-1H-indole-5-carboxylate
SMILESCCN(/C=C(\C(=O)C(F)(F)F)c1ccccc1)CCOC(=O)c1ccc2c(c1)CCN2
InChIInChI=1S/C23H23F3N2O3/c1-2-28(15-19(21(29)23(24,25)26)16-6-4-3-5-7-16)12-13-31-22(30)18-8-9-20-17(14-18)10-11-27-20/h3-9,14-15,27H,2,10-13H2,1H3/b19-15-
InChIKeyLGSJOGCQDSMBTK-CYVLTUHYSA-N
MW432.44 g/mol
LogP4.31
Rot. Bonds8

About 2-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]ethyl 2,3-dihydro-1H-indole-5-carboxylate

2-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]ethyl 2,3-dihydro-1H-indole-5-carboxylate (PubChem CID 129294071) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]ethyl 2,3-dihydro-1H-indole-5-carboxylate.

Molecular Properties

Compound Name2-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]ethyl 2,3-dihydro-1H-indole-5-carboxylate
PubChem CID129294071
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name2-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]ethyl 2,3-dihydro-1H-indole-5-carboxylate
SMILESCCN(/C=C(\C(=O)C(F)(F)F)c1ccccc1)CCOC(=O)c1ccc2c(c1)CCN2
InChIInChI=1S/C23H23F3N2O3/c1-2-28(15-19(21(29)23(24,25)26)16-6-4-3-5-7-16)12-13-31-22(30)18-8-9-20-17(14-18)10-11-27-20/h3-9,14-15,27H,2,10-13H2,1H3/b19-15-
InChIKeyLGSJOGCQDSMBTK-CYVLTUHYSA-N
XLogP4.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[2,3-dihydro-1H-indol-5-ylmethyl(ethyl)amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 129293857
(Z)-4-[ethyl-[4-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 129293830
(Z)-4-[ethyl-[4-[ethyl-[(E)-2-phenylprop-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 134192750
2-(3-methoxypropoxy)ethyl 2,3-dihydro-1H-indole-5-carboxylate
CID 103178589
butyl 1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 43267445
2-cyclobutylethyl 1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 106203130
(Z)-4-(N-ethyl-4-methoxyanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 129293885
N-ethoxy-2,3-dihydro-1H-indole-5-carboxamide
CID 64974739
N-butyl-N-ethyl-2,3-dihydro-1H-indole-5-carboxamide
CID 43142468
N-ethyl-N-propan-2-yl-2,3-dihydro-1H-indole-5-carboxamide
CID 43265847
2-(2,3-dihydro-1H-indole-5-carbonylamino)oxyacetic acid
CID 113498230
2-(benzylamino)-1-(2,3-dihydro-1H-indol-5-yl)butan-1-one
CID 82257869

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]ethyl 2,3-dihydro-1H-indole-5-carboxylate?
The IUPAC name of 2-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]ethyl 2,3-dihydro-1H-indole-5-carboxylate (CID 129294071) is 2-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]ethyl 2,3-dihydro-1H-indole-5-carboxylate.
What is the SMILES notation for 2-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]ethyl 2,3-dihydro-1H-indole-5-carboxylate?
The canonical SMILES for 2-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]ethyl 2,3-dihydro-1H-indole-5-carboxylate is CCN(/C=C(\C(=O)C(F)(F)F)c1ccccc1)CCOC(=O)c1ccc2c(c1)CCN2.
What is the InChIKey of 2-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]ethyl 2,3-dihydro-1H-indole-5-carboxylate?
The InChIKey is LGSJOGCQDSMBTK-CYVLTUHYSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-2-28(15-19(21(29)23(24,25)26)16-6-4-3-5-7-16)12-13-31-22(30)18-8-9-20-17(14-18)10-11-27-20/h3-9,14-15,27H,2,10-13H2,1H3/b19-15-.
What are the key properties of 2-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]ethyl 2,3-dihydro-1H-indole-5-carboxylate?
2-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]ethyl 2,3-dihydro-1H-indole-5-carboxylate has a molecular weight of 432.44 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]ethyl 2,3-dihydro-1H-indole-5-carboxylate is sourced from PubChem (CID 129294071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).