ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C14H15FN2O2 — CID 113090109

IUPACethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c([nH]c3ccc(F)cc23)C1
InChIInChI=1S/C14H15FN2O2/c1-2-19-14(18)17-6-5-10-11-7-9(15)3-4-12(11)16-13(10)8-17/h3-4,7,16H,2,5-6,8H2,1H3
InChIKeyZEMQADDYMUSLAE-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.82
Rot. Bonds1

About ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 113090109) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID113090109
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Nameethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c([nH]c3ccc(F)cc23)C1
InChIInChI=1S/C14H15FN2O2/c1-2-19-14(18)17-6-5-10-11-7-9(15)3-4-12(11)16-13(10)8-17/h3-4,7,16H,2,5-6,8H2,1H3
InChIKeyZEMQADDYMUSLAE-UHFFFAOYSA-N
XLogP2.82
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

Tetrahydro-beta-carboline
CID 107838
2-Methyl-1,2,3,4-tetrahydro-beta-carboline
CID 121896
Neoechinulin A
CID 9996305
Luzindole
CID 122162
2-methyl-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indole
CID 97424
Tetrahydroharmane
CID 91522
Methyl {3-[2-(Acetylamino)ethyl]-2-Iodo-1h-Indol-5-Yl}carbamate
CID 10092427
N-(2-(5-fluoro-1H-indol-3-yl)ethyl)acetamide
CID 699127
ethyl 8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate
CID 2937007
2-Ethyl-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indole
CID 588824
N-(2,3,4,9-Tetrahydro-1H-carbazol-3-YL)acetamide
CID 12361788
Ethyl-{2-[2-(2-fluoro-phenyl)-1H-indol-3-yl]-ethyl}-methyl-amine
CID 44323874

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 113090109) is ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccc(F)cc23)C1.
What is the InChIKey of ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is ZEMQADDYMUSLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-2-19-14(18)17-6-5-10-11-7-9(15)3-4-12(11)16-13(10)8-17/h3-4,7,16H,2,5-6,8H2,1H3.
What are the key properties of ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 262.28 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 113090109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).