(E)-4-[2,3-dihydro-1H-indol-5-ylmethyl(ethyl)amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one

C21H21F3N2O — CID 129293857

IUPAC(E)-4-[2,3-dihydro-1H-indol-5-ylmethyl(ethyl)amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one
SMILESCCN(/C=C(/C(=O)C(F)(F)F)c1ccccc1)Cc1ccc2c(c1)CCN2
InChIInChI=1S/C21H21F3N2O/c1-2-26(13-15-8-9-19-17(12-15)10-11-25-19)14-18(20(27)21(22,23)24)16-6-4-3-5-7-16/h3-9,12,14,25H,2,10-11,13H2,1H3/b18-14+
InChIKeyHJIGHMDHAKCTJY-NBVRZTHBSA-N
MW374.41 g/mol
LogP4.65
Rot. Bonds6

About (E)-4-[2,3-dihydro-1H-indol-5-ylmethyl(ethyl)amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one

(E)-4-[2,3-dihydro-1H-indol-5-ylmethyl(ethyl)amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one (PubChem CID 129293857) has the molecular formula C21H21F3N2O and a molecular weight of 374.41 g/mol. Its IUPAC name is (E)-4-[2,3-dihydro-1H-indol-5-ylmethyl(ethyl)amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[2,3-dihydro-1H-indol-5-ylmethyl(ethyl)amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one
PubChem CID129293857
Molecular FormulaC21H21F3N2O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name(E)-4-[2,3-dihydro-1H-indol-5-ylmethyl(ethyl)amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one
SMILESCCN(/C=C(/C(=O)C(F)(F)F)c1ccccc1)Cc1ccc2c(c1)CCN2
InChIInChI=1S/C21H21F3N2O/c1-2-26(13-15-8-9-19-17(12-15)10-11-25-19)14-18(20(27)21(22,23)24)16-6-4-3-5-7-16/h3-9,12,14,25H,2,10-11,13H2,1H3/b18-14+
InChIKeyHJIGHMDHAKCTJY-NBVRZTHBSA-N
XLogP4.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]ethyl 2,3-dihydro-1H-indole-5-carboxylate
CID 129294071
(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
N-(2,3-dihydro-1H-indol-5-ylmethyl)-N-ethylethanamine
CID 22898575
(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
(E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 132542566
(Z)-4-(N-ethyl-4-methoxyanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 129293885
N-(2,3-dihydro-1H-indol-5-ylmethyl)-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 55008667
5-benzyl-2,3-dihydro-1H-indole
CID 19042869
2-(benzylamino)-1-(2,3-dihydro-1H-indol-5-yl)butan-1-one
CID 82257869
2-(2,3-dihydro-1H-indol-5-yl)-N,N-diethylethanamine
CID 82255784
methyl 2-(2,3-dihydro-1H-indol-5-yl)acetate
CID 10888757
N-ethyl-N-(2-methylpropyl)-2,3-dihydro-1H-indole-5-carboxamide
CID 43273795

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2,3-dihydro-1H-indol-5-ylmethyl(ethyl)amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one?
The IUPAC name of (E)-4-[2,3-dihydro-1H-indol-5-ylmethyl(ethyl)amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one (CID 129293857) is (E)-4-[2,3-dihydro-1H-indol-5-ylmethyl(ethyl)amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-4-[2,3-dihydro-1H-indol-5-ylmethyl(ethyl)amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one?
The canonical SMILES for (E)-4-[2,3-dihydro-1H-indol-5-ylmethyl(ethyl)amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one is CCN(/C=C(/C(=O)C(F)(F)F)c1ccccc1)Cc1ccc2c(c1)CCN2.
What is the InChIKey of (E)-4-[2,3-dihydro-1H-indol-5-ylmethyl(ethyl)amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one?
The InChIKey is HJIGHMDHAKCTJY-NBVRZTHBSA-N. The full InChI is InChI=1S/C21H21F3N2O/c1-2-26(13-15-8-9-19-17(12-15)10-11-25-19)14-18(20(27)21(22,23)24)16-6-4-3-5-7-16/h3-9,12,14,25H,2,10-11,13H2,1H3/b18-14+.
What are the key properties of (E)-4-[2,3-dihydro-1H-indol-5-ylmethyl(ethyl)amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one?
(E)-4-[2,3-dihydro-1H-indol-5-ylmethyl(ethyl)amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one has a molecular weight of 374.41 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2,3-dihydro-1H-indol-5-ylmethyl(ethyl)amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one is sourced from PubChem (CID 129293857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).