ethyl 2-(4-methoxycarbonyl-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]indole-1-carboxylate

C25H22F3N3O4 — CID 58200659

IUPACethyl 2-(4-methoxycarbonyl-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]indole-1-carboxylate
SMILESCCOC(=O)n1c(-c2ccc(C(=O)OC)cc2C)cc2cc(-c3cc(C(F)(F)F)nn3C)ccc21
InChIInChI=1S/C25H22F3N3O4/c1-5-35-24(33)31-19-9-7-15(20-13-22(25(26,27)28)29-30(20)3)11-17(19)12-21(31)18-8-6-16(10-14(18)2)23(32)34-4/h6-13H,5H2,1-4H3
InChIKeyWDYNFXFEUNNJHF-UHFFFAOYSA-N
MW485.46 g/mol
LogP5.83
Rot. Bonds4

About ethyl 2-(4-methoxycarbonyl-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]indole-1-carboxylate

ethyl 2-(4-methoxycarbonyl-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]indole-1-carboxylate (PubChem CID 58200659) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is ethyl 2-(4-methoxycarbonyl-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methoxycarbonyl-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]indole-1-carboxylate
PubChem CID58200659
Molecular FormulaC25H22F3N3O4
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Nameethyl 2-(4-methoxycarbonyl-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]indole-1-carboxylate
SMILESCCOC(=O)n1c(-c2ccc(C(=O)OC)cc2C)cc2cc(-c3cc(C(F)(F)F)nn3C)ccc21
InChIInChI=1S/C25H22F3N3O4/c1-5-35-24(33)31-19-9-7-15(20-13-22(25(26,27)28)29-30(20)3)11-17(19)12-21(31)18-8-6-16(10-14(18)2)23(32)34-4/h6-13H,5H2,1-4H3
InChIKeyWDYNFXFEUNNJHF-UHFFFAOYSA-N
XLogP5.83
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxycarbonyl-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]indole-1-carboxylate?
The IUPAC name of ethyl 2-(4-methoxycarbonyl-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]indole-1-carboxylate (CID 58200659) is ethyl 2-(4-methoxycarbonyl-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]indole-1-carboxylate.
What is the SMILES notation for ethyl 2-(4-methoxycarbonyl-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]indole-1-carboxylate?
The canonical SMILES for ethyl 2-(4-methoxycarbonyl-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]indole-1-carboxylate is CCOC(=O)n1c(-c2ccc(C(=O)OC)cc2C)cc2cc(-c3cc(C(F)(F)F)nn3C)ccc21.
What is the InChIKey of ethyl 2-(4-methoxycarbonyl-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]indole-1-carboxylate?
The InChIKey is WDYNFXFEUNNJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4/c1-5-35-24(33)31-19-9-7-15(20-13-22(25(26,27)28)29-30(20)3)11-17(19)12-21(31)18-8-6-16(10-14(18)2)23(32)34-4/h6-13H,5H2,1-4H3.
What are the key properties of ethyl 2-(4-methoxycarbonyl-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]indole-1-carboxylate?
ethyl 2-(4-methoxycarbonyl-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]indole-1-carboxylate has a molecular weight of 485.46 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxycarbonyl-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]indole-1-carboxylate is sourced from PubChem (CID 58200659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).