ethyl 1-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindole-2-carboxylate

C26H25F3N2O2 — CID 151328443

IUPACethyl 1-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(-c3cc(C(F)(F)F)ccn3)ccc2N1c1ccc(C(C)C)cc1
InChIInChI=1S/C26H25F3N2O2/c1-4-33-25(32)24-14-19-13-18(22-15-20(11-12-30-22)26(27,28)29)7-10-23(19)31(24)21-8-5-17(6-9-21)16(2)3/h5-13,15-16,24H,4,14H2,1-3H3
InChIKeyOHYBUEBHFXLNGB-UHFFFAOYSA-N
MW454.49 g/mol
LogP6.52
Rot. Bonds5

About ethyl 1-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindole-2-carboxylate

ethyl 1-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindole-2-carboxylate (PubChem CID 151328443) has the molecular formula C26H25F3N2O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is ethyl 1-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindole-2-carboxylate
PubChem CID151328443
Molecular FormulaC26H25F3N2O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Nameethyl 1-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindole-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(-c3cc(C(F)(F)F)ccn3)ccc2N1c1ccc(C(C)C)cc1
InChIInChI=1S/C26H25F3N2O2/c1-4-33-25(32)24-14-19-13-18(22-15-20(11-12-30-22)26(27,28)29)7-10-23(19)31(24)21-8-5-17(6-9-21)16(2)3/h5-13,15-16,24H,4,14H2,1-3H3
InChIKeyOHYBUEBHFXLNGB-UHFFFAOYSA-N
XLogP6.52
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindole-2-carboxylate?
The IUPAC name of ethyl 1-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindole-2-carboxylate (CID 151328443) is ethyl 1-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for ethyl 1-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindole-2-carboxylate is CCOC(=O)C1Cc2cc(-c3cc(C(F)(F)F)ccn3)ccc2N1c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 1-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindole-2-carboxylate?
The InChIKey is OHYBUEBHFXLNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O2/c1-4-33-25(32)24-14-19-13-18(22-15-20(11-12-30-22)26(27,28)29)7-10-23(19)31(24)21-8-5-17(6-9-21)16(2)3/h5-13,15-16,24H,4,14H2,1-3H3.
What are the key properties of ethyl 1-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindole-2-carboxylate?
ethyl 1-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindole-2-carboxylate has a molecular weight of 454.49 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-propan-2-ylphenyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 151328443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).