2,2,2-trifluoroethyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate

C18H11F3N2O2S — CID 52942139

IUPAC2,2,2-trifluoroethyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
InChIInChI=1S/C18H11F3N2O2S/c19-18(20,21)9-25-17(24)14-7-12-11-6-10(16-2-1-5-26-16)3-4-13(11)23-15(12)8-22-14/h1-8,23H,9H2
InChIKeyUNJFTNACNPGPEC-UHFFFAOYSA-N
MW376.36 g/mol
LogP5.16
Rot. Bonds3

About 2,2,2-trifluoroethyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate

2,2,2-trifluoroethyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 52942139) has the molecular formula C18H11F3N2O2S and a molecular weight of 376.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID52942139
Molecular FormulaC18H11F3N2O2S
Molecular Weight376.36 g/mol
Exact Mass376.05
IUPAC Name2,2,2-trifluoroethyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
InChIInChI=1S/C18H11F3N2O2S/c19-18(20,21)9-25-17(24)14-7-12-11-6-10(16-2-1-5-26-16)3-4-13(11)23-15(12)8-22-14/h1-8,23H,9H2
InChIKeyUNJFTNACNPGPEC-UHFFFAOYSA-N
XLogP5.16
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.36
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate (CID 52942139) is 2,2,2-trifluoroethyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate is O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12.
What is the InChIKey of 2,2,2-trifluoroethyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is UNJFTNACNPGPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O2S/c19-18(20,21)9-25-17(24)14-7-12-11-6-10(16-2-1-5-26-16)3-4-13(11)23-15(12)8-22-14/h1-8,23H,9H2.
What are the key properties of 2,2,2-trifluoroethyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate?
2,2,2-trifluoroethyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 376.36 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 6-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 52942139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).