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

C14H9F3N2O2 — CID 52942145

IUPAC2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C14H9F3N2O2/c15-14(16,17)7-21-13(20)11-5-9-8-3-1-2-4-10(8)19-12(9)6-18-11/h1-6,19H,7H2
InChIKeyUPPLJERIZONGME-UHFFFAOYSA-N
MW294.23 g/mol
LogP3.44
Rot. Bonds2

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

2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 52942145) has the molecular formula C14H9F3N2O2 and a molecular weight of 294.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID52942145
Molecular FormulaC14H9F3N2O2
Molecular Weight294.23 g/mol
Exact Mass294.06
IUPAC Name2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C14H9F3N2O2/c15-14(16,17)7-21-13(20)11-5-9-8-3-1-2-4-10(8)19-12(9)6-18-11/h1-6,19H,7H2
InChIKeyUPPLJERIZONGME-UHFFFAOYSA-N
XLogP3.44
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate (CID 52942145) is 2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate is O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of 2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is UPPLJERIZONGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O2/c15-14(16,17)7-21-13(20)11-5-9-8-3-1-2-4-10(8)19-12(9)6-18-11/h1-6,19H,7H2.
What are the key properties of 2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate?
2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 294.23 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 52942145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).