ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate

C19H14Cl2F3NO2 — CID 22310857

IUPACethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H14Cl2F3NO2/c1-2-27-18(26)17-9-12-8-13(19(22,23)24)4-6-16(12)25(17)10-11-3-5-14(20)15(21)7-11/h3-9H,2,10H2,1H3
InChIKeyFKUYSMUFLMFICP-UHFFFAOYSA-N
MW416.23 g/mol
LogP6.19
Rot. Bonds4

About ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate

ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate (PubChem CID 22310857) has the molecular formula C19H14Cl2F3NO2 and a molecular weight of 416.23 g/mol. Its IUPAC name is ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate
PubChem CID22310857
Molecular FormulaC19H14Cl2F3NO2
Molecular Weight416.23 g/mol
Exact Mass415.04
IUPAC Nameethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H14Cl2F3NO2/c1-2-27-18(26)17-9-12-8-13(19(22,23)24)4-6-16(12)25(17)10-11-3-5-14(20)15(21)7-11/h3-9H,2,10H2,1H3
InChIKeyFKUYSMUFLMFICP-UHFFFAOYSA-N
XLogP6.19
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.23
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate
CID 22311013
ethyl 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindole-2-carboxylate
CID 22259366
ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 68699963
ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 58102329
ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 22311024
1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium
CID 18522124
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 5-acetyloxy-1-[[4-chloro-3-(2-trimethylsilylethynyl)phenyl]methyl]indole-2-carboxylate
CID 22259369
ethyl 5-tert-butyl-1-(pyridin-2-ylmethyl)indole-2-carboxylate
CID 15979366
methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 158948846
ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate
CID 66850777
ethyl 4-chloro-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-3-carboxylate
CID 54209491

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate?
The IUPAC name of ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate (CID 22310857) is ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate?
The canonical SMILES for ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate is CCOC(=O)c1cc2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate?
The InChIKey is FKUYSMUFLMFICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3NO2/c1-2-27-18(26)17-9-12-8-13(19(22,23)24)4-6-16(12)25(17)10-11-3-5-14(20)15(21)7-11/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate?
ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate has a molecular weight of 416.23 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate is sourced from PubChem (CID 22310857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).