ethyl 4-chloro-5-cyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate;ethyl 4,5-dicyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate

C29H20ClF6N5O4 — CID 161262504

IUPACethyl 4-chloro-5-cyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate;ethyl 4,5-dicyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(C#N)c(C#N)ccc2n1CC(F)(F)F.CCOC(=O)c1cc2c(Cl)c(C#N)ccc2n1CC(F)(F)F
InChIInChI=1S/C15H10F3N3O2.C14H10ClF3N2O2/c1-2-23-14(22)13-5-10-11(7-20)9(6-19)3-4-12(10)21(13)8-15(16,17)18;1-2-22-13(21)11-5-9-10(20(11)7-14(16,17)18)4-3-8(6-19)12(9)15/h3-5H,2,8H2,1H3;3-5H,2,7H2,1H3
InChIKeyVCSXWEOGTQAFTJ-UHFFFAOYSA-N
MW651.95 g/mol
LogP7.03
Rot. Bonds6

About ethyl 4-chloro-5-cyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate;ethyl 4,5-dicyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate

ethyl 4-chloro-5-cyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate;ethyl 4,5-dicyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate (PubChem CID 161262504) has the molecular formula C29H20ClF6N5O4 and a molecular weight of 651.95 g/mol. Its IUPAC name is ethyl 4-chloro-5-cyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate;ethyl 4,5-dicyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-cyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate;ethyl 4,5-dicyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate
PubChem CID161262504
Molecular FormulaC29H20ClF6N5O4
Molecular Weight651.95 g/mol
Exact Mass651.11
IUPAC Nameethyl 4-chloro-5-cyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate;ethyl 4,5-dicyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(C#N)c(C#N)ccc2n1CC(F)(F)F.CCOC(=O)c1cc2c(Cl)c(C#N)ccc2n1CC(F)(F)F
InChIInChI=1S/C15H10F3N3O2.C14H10ClF3N2O2/c1-2-23-14(22)13-5-10-11(7-20)9(6-19)3-4-12(10)21(13)8-15(16,17)18;1-2-22-13(21)11-5-9-10(20(11)7-14(16,17)18)4-3-8(6-19)12(9)15/h3-5H,2,8H2,1H3;3-5H,2,7H2,1H3
InChIKeyVCSXWEOGTQAFTJ-UHFFFAOYSA-N
XLogP7.03
TPSA133.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.95
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-cyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate;ethyl 4,5-dicyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate?
The IUPAC name of ethyl 4-chloro-5-cyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate;ethyl 4,5-dicyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate (CID 161262504) is ethyl 4-chloro-5-cyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate;ethyl 4,5-dicyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-cyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate;ethyl 4,5-dicyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-cyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate;ethyl 4,5-dicyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate is CCOC(=O)c1cc2c(C#N)c(C#N)ccc2n1CC(F)(F)F.CCOC(=O)c1cc2c(Cl)c(C#N)ccc2n1CC(F)(F)F.
What is the InChIKey of ethyl 4-chloro-5-cyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate;ethyl 4,5-dicyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate?
The InChIKey is VCSXWEOGTQAFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2.C14H10ClF3N2O2/c1-2-23-14(22)13-5-10-11(7-20)9(6-19)3-4-12(10)21(13)8-15(16,17)18;1-2-22-13(21)11-5-9-10(20(11)7-14(16,17)18)4-3-8(6-19)12(9)15/h3-5H,2,8H2,1H3;3-5H,2,7H2,1H3.
What are the key properties of ethyl 4-chloro-5-cyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate;ethyl 4,5-dicyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate?
ethyl 4-chloro-5-cyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate;ethyl 4,5-dicyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate has a molecular weight of 651.95 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-cyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate;ethyl 4,5-dicyano-1-(2,2,2-trifluoroethyl)indole-2-carboxylate is sourced from PubChem (CID 161262504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).