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

C18H11F3N2O3 — CID 52950202

IUPAC2,2,2-trifluoroethyl 6-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccco3)cc12
InChIInChI=1S/C18H11F3N2O3/c19-18(20,21)9-26-17(24)14-7-12-11-6-10(16-2-1-5-25-16)3-4-13(11)23-15(12)8-22-14/h1-8,23H,9H2
InChIKeyZPQLCRIOLZPVJB-UHFFFAOYSA-N
MW360.29 g/mol
LogP4.70
Rot. Bonds3

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

2,2,2-trifluoroethyl 6-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 52950202) has the molecular formula C18H11F3N2O3 and a molecular weight of 360.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 6-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 6-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID52950202
Molecular FormulaC18H11F3N2O3
Molecular Weight360.29 g/mol
Exact Mass360.07
IUPAC Name2,2,2-trifluoroethyl 6-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccco3)cc12
InChIInChI=1S/C18H11F3N2O3/c19-18(20,21)9-26-17(24)14-7-12-11-6-10(16-2-1-5-25-16)3-4-13(11)23-15(12)8-22-14/h1-8,23H,9H2
InChIKeyZPQLCRIOLZPVJB-UHFFFAOYSA-N
XLogP4.70
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 54.70
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-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 6-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 52950202) is 2,2,2-trifluoroethyl 6-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 6-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 6-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccco3)cc12.
What is the InChIKey of 2,2,2-trifluoroethyl 6-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is ZPQLCRIOLZPVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O3/c19-18(20,21)9-26-17(24)14-7-12-11-6-10(16-2-1-5-25-16)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-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
2,2,2-trifluoroethyl 6-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 360.29 g/mol, XLogP of 4.70, 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-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 52950202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).