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

C20H13F3N2O2 — CID 52942908

IUPAC2,2,2-trifluoroethyl 6-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccccc3)cc12
InChIInChI=1S/C20H13F3N2O2/c21-20(22,23)11-27-19(26)17-9-15-14-8-13(12-4-2-1-3-5-12)6-7-16(14)25-18(15)10-24-17/h1-10,25H,11H2
InChIKeyLSHLIINFMYHQMQ-UHFFFAOYSA-N
MW370.33 g/mol
LogP5.10
Rot. Bonds3

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

2,2,2-trifluoroethyl 6-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 52942908) has the molecular formula C20H13F3N2O2 and a molecular weight of 370.33 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 6-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 6-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID52942908
Molecular FormulaC20H13F3N2O2
Molecular Weight370.33 g/mol
Exact Mass370.09
IUPAC Name2,2,2-trifluoroethyl 6-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccccc3)cc12
InChIInChI=1S/C20H13F3N2O2/c21-20(22,23)11-27-19(26)17-9-15-14-8-13(12-4-2-1-3-5-12)6-7-16(14)25-18(15)10-24-17/h1-10,25H,11H2
InChIKeyLSHLIINFMYHQMQ-UHFFFAOYSA-N
XLogP5.10
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.33
LogP ≤ 55.10
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 6-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 6-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate (CID 52942908) is 2,2,2-trifluoroethyl 6-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 6-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 6-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate is O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccccc3)cc12.
What is the InChIKey of 2,2,2-trifluoroethyl 6-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is LSHLIINFMYHQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O2/c21-20(22,23)11-27-19(26)17-9-15-14-8-13(12-4-2-1-3-5-12)6-7-16(14)25-18(15)10-24-17/h1-10,25H,11H2.
What are the key properties of 2,2,2-trifluoroethyl 6-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate?
2,2,2-trifluoroethyl 6-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 370.33 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 6-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 52942908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).