ethyl 3-[2-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]benzoate

C25H21F4NO2 — CID 70863683

IUPACethyl 3-[2-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2c3ccc(C(F)(F)F)cc3CC2Cc2ccc(F)cc2)c1
InChIInChI=1S/C25H21F4NO2/c1-2-32-24(31)17-4-3-5-21(14-17)30-22(12-16-6-9-20(26)10-7-16)15-18-13-19(25(27,28)29)8-11-23(18)30/h3-11,13-14,22H,2,12,15H2,1H3
InChIKeySJXKEEQNYGYDRL-UHFFFAOYSA-N
MW443.44 g/mol
LogP6.33
Rot. Bonds5

About ethyl 3-[2-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]benzoate

ethyl 3-[2-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]benzoate (PubChem CID 70863683) has the molecular formula C25H21F4NO2 and a molecular weight of 443.44 g/mol. Its IUPAC name is ethyl 3-[2-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]benzoate
PubChem CID70863683
Molecular FormulaC25H21F4NO2
Molecular Weight443.44 g/mol
Exact Mass443.15
IUPAC Nameethyl 3-[2-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2c3ccc(C(F)(F)F)cc3CC2Cc2ccc(F)cc2)c1
InChIInChI=1S/C25H21F4NO2/c1-2-32-24(31)17-4-3-5-21(14-17)30-22(12-16-6-9-20(26)10-7-16)15-18-13-19(25(27,28)29)8-11-23(18)30/h3-11,13-14,22H,2,12,15H2,1H3
InChIKeySJXKEEQNYGYDRL-UHFFFAOYSA-N
XLogP6.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.44
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-thiadiazolidin-2-yl]benzoate
CID 25125464
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CID 133056470
diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 15170369
ethyl 3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]benzoate
CID 22934575
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854293
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]benzoate
CID 58517030
ethyl 3-cyclopropyl-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,5-dihydropyrazole-4-carboxylate
CID 67313963
3-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid
CID 117200717
tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
CID 175968709
5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid
CID 75358007

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]benzoate?
The IUPAC name of ethyl 3-[2-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]benzoate (CID 70863683) is ethyl 3-[2-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]benzoate is CCOC(=O)c1cccc(N2c3ccc(C(F)(F)F)cc3CC2Cc2ccc(F)cc2)c1.
What is the InChIKey of ethyl 3-[2-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]benzoate?
The InChIKey is SJXKEEQNYGYDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4NO2/c1-2-32-24(31)17-4-3-5-21(14-17)30-22(12-16-6-9-20(26)10-7-16)15-18-13-19(25(27,28)29)8-11-23(18)30/h3-11,13-14,22H,2,12,15H2,1H3.
What are the key properties of ethyl 3-[2-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]benzoate?
ethyl 3-[2-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]benzoate has a molecular weight of 443.44 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]benzoate is sourced from PubChem (CID 70863683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).