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

C14H11FN2O2 — CID 12957533

IUPAC2-fluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCF)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C14H11FN2O2/c15-5-6-19-14(18)12-7-10-9-3-1-2-4-11(9)17-13(10)8-16-12/h1-4,7-8,17H,5-6H2
InChIKeyVTKFNMIFVLNZOY-UHFFFAOYSA-N
MW258.25 g/mol
LogP2.84
Rot. Bonds3

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

2-fluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 12957533) has the molecular formula C14H11FN2O2 and a molecular weight of 258.25 g/mol. Its IUPAC name is 2-fluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID12957533
Molecular FormulaC14H11FN2O2
Molecular Weight258.25 g/mol
Exact Mass258.08
IUPAC Name2-fluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCF)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C14H11FN2O2/c15-5-6-19-14(18)12-7-10-9-3-1-2-4-11(9)17-13(10)8-16-12/h1-4,7-8,17H,5-6H2
InChIKeyVTKFNMIFVLNZOY-UHFFFAOYSA-N
XLogP2.84
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 2-fluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate (CID 12957533) is 2-fluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 2-fluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 2-fluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate is O=C(OCCF)c1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of 2-fluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is VTKFNMIFVLNZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O2/c15-5-6-19-14(18)12-7-10-9-3-1-2-4-11(9)17-13(10)8-16-12/h1-4,7-8,17H,5-6H2.
What are the key properties of 2-fluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate?
2-fluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 258.25 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 12957533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).