ethyl 3-[2-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate

C26H24F3N5O5 — CID 154562875

IUPACethyl 3-[2-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)[nH]c(=O)n3C)c(=O)n(N2c3cccc(C(F)(F)F)c3CC2CC)c1=O
InChIInChI=1S/C26H24F3N5O5/c1-4-14-11-16-18(26(27,28)29)7-6-8-20(16)33(14)34-22(35)17(23(36)39-5-2)13-32(25(34)38)15-9-10-21-19(12-15)30-24(37)31(21)3/h6-10,12-14H,4-5,11H2,1-3H3,(H,30,37)
InChIKeyFHGNVKLYMFLRCF-UHFFFAOYSA-N
MW543.50 g/mol
LogP2.98
Rot. Bonds5

About ethyl 3-[2-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate

ethyl 3-[2-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate (PubChem CID 154562875) has the molecular formula C26H24F3N5O5 and a molecular weight of 543.50 g/mol. Its IUPAC name is ethyl 3-[2-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
PubChem CID154562875
Molecular FormulaC26H24F3N5O5
Molecular Weight543.50 g/mol
Exact Mass543.17
IUPAC Nameethyl 3-[2-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)[nH]c(=O)n3C)c(=O)n(N2c3cccc(C(F)(F)F)c3CC2CC)c1=O
InChIInChI=1S/C26H24F3N5O5/c1-4-14-11-16-18(26(27,28)29)7-6-8-20(16)33(14)34-22(35)17(23(36)39-5-2)13-32(25(34)38)15-9-10-21-19(12-15)30-24(37)31(21)3/h6-10,12-14H,4-5,11H2,1-3H3,(H,30,37)
InChIKeyFHGNVKLYMFLRCF-UHFFFAOYSA-N
XLogP2.98
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[2-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[2-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate (CID 154562875) is ethyl 3-[2-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[2-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate is CCOC(=O)c1cn(-c2ccc3c(c2)[nH]c(=O)n3C)c(=O)n(N2c3cccc(C(F)(F)F)c3CC2CC)c1=O.
What is the InChIKey of ethyl 3-[2-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
The InChIKey is FHGNVKLYMFLRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O5/c1-4-14-11-16-18(26(27,28)29)7-6-8-20(16)33(14)34-22(35)17(23(36)39-5-2)13-32(25(34)38)15-9-10-21-19(12-15)30-24(37)31(21)3/h6-10,12-14H,4-5,11H2,1-3H3,(H,30,37).
What are the key properties of ethyl 3-[2-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
ethyl 3-[2-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate has a molecular weight of 543.50 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate is sourced from PubChem (CID 154562875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).