ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate

C14H13FN2O2 — CID 142633823

IUPACethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C#N)cc2n1CCF
InChIInChI=1S/C14H13FN2O2/c1-2-19-14(18)13-8-11-4-3-10(9-16)7-12(11)17(13)6-5-15/h3-4,7-8H,2,5-6H2,1H3
InChIKeyUPQYPGRLYIVYDC-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.66
Rot. Bonds4

About ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate

ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate (PubChem CID 142633823) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate
PubChem CID142633823
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Nameethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C#N)cc2n1CCF
InChIInChI=1S/C14H13FN2O2/c1-2-19-14(18)13-8-11-4-3-10(9-16)7-12(11)17(13)6-5-15/h3-4,7-8H,2,5-6H2,1H3
InChIKeyUPQYPGRLYIVYDC-UHFFFAOYSA-N
XLogP2.66
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-cyano-1-ethylindole-2-carboxylate
CID 45095679
ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate
CID 126608454
ethyl 1-[2-(4-cyanoanilino)-2-oxoethyl]indole-2-carboxylate
CID 57089788
ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate
CID 54202309
ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1449812
3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid
CID 15548945
ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate
CID 14595499
diethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate
CID 67235939
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate
CID 71235439
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 58102329

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate?
The IUPAC name of ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate (CID 142633823) is ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate?
The canonical SMILES for ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate is CCOC(=O)c1cc2ccc(C#N)cc2n1CCF.
What is the InChIKey of ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate?
The InChIKey is UPQYPGRLYIVYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2/c1-2-19-14(18)13-8-11-4-3-10(9-16)7-12(11)17(13)6-5-15/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate?
ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate has a molecular weight of 260.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate is sourced from PubChem (CID 142633823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).