(7-chloro-8-fluoro-9H-pyrido[3,4-b]indol-1-yl) 2,2,2-trifluoroacetate

C13H5ClF4N2O2 — CID 175240421

IUPAC(7-chloro-8-fluoro-9H-pyrido[3,4-b]indol-1-yl) 2,2,2-trifluoroacetate
SMILESO=C(Oc1nccc2c1[nH]c1c(F)c(Cl)ccc12)C(F)(F)F
InChIInChI=1S/C13H5ClF4N2O2/c14-7-2-1-5-6-3-4-19-11(22-12(21)13(16,17)18)10(6)20-9(5)8(7)15/h1-4,20H
InChIKeyLEOSPBOWDJVSTR-UHFFFAOYSA-N
MW332.64 g/mol
LogP3.98
Rot. Bonds1

About (7-chloro-8-fluoro-9H-pyrido[3,4-b]indol-1-yl) 2,2,2-trifluoroacetate

(7-chloro-8-fluoro-9H-pyrido[3,4-b]indol-1-yl) 2,2,2-trifluoroacetate (PubChem CID 175240421) has the molecular formula C13H5ClF4N2O2 and a molecular weight of 332.64 g/mol. Its IUPAC name is (7-chloro-8-fluoro-9H-pyrido[3,4-b]indol-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(7-chloro-8-fluoro-9H-pyrido[3,4-b]indol-1-yl) 2,2,2-trifluoroacetate
PubChem CID175240421
Molecular FormulaC13H5ClF4N2O2
Molecular Weight332.64 g/mol
Exact Mass332.00
IUPAC Name(7-chloro-8-fluoro-9H-pyrido[3,4-b]indol-1-yl) 2,2,2-trifluoroacetate
SMILESO=C(Oc1nccc2c1[nH]c1c(F)c(Cl)ccc12)C(F)(F)F
InChIInChI=1S/C13H5ClF4N2O2/c14-7-2-1-5-6-3-4-19-11(22-12(21)13(16,17)18)10(6)20-9(5)8(7)15/h1-4,20H
InChIKeyLEOSPBOWDJVSTR-UHFFFAOYSA-N
XLogP3.98
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.64
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-8-fluoro-9H-pyrido[3,4-b]indol-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (7-chloro-8-fluoro-9H-pyrido[3,4-b]indol-1-yl) 2,2,2-trifluoroacetate (CID 175240421) is (7-chloro-8-fluoro-9H-pyrido[3,4-b]indol-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (7-chloro-8-fluoro-9H-pyrido[3,4-b]indol-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (7-chloro-8-fluoro-9H-pyrido[3,4-b]indol-1-yl) 2,2,2-trifluoroacetate is O=C(Oc1nccc2c1[nH]c1c(F)c(Cl)ccc12)C(F)(F)F.
What is the InChIKey of (7-chloro-8-fluoro-9H-pyrido[3,4-b]indol-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is LEOSPBOWDJVSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5ClF4N2O2/c14-7-2-1-5-6-3-4-19-11(22-12(21)13(16,17)18)10(6)20-9(5)8(7)15/h1-4,20H.
What are the key properties of (7-chloro-8-fluoro-9H-pyrido[3,4-b]indol-1-yl) 2,2,2-trifluoroacetate?
(7-chloro-8-fluoro-9H-pyrido[3,4-b]indol-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 332.64 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-8-fluoro-9H-pyrido[3,4-b]indol-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 175240421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).