ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate

C13H14FNO2 — CID 18986264

IUPACethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1CC
InChIInChI=1S/C13H14FNO2/c1-3-9-10-7-8(14)5-6-11(10)15-12(9)13(16)17-4-2/h5-7,15H,3-4H2,1-2H3
InChIKeyYHDPTFUBKZJBRC-UHFFFAOYSA-N
MW235.26 g/mol
LogP3.05
Rot. Bonds3

About ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate

ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate (PubChem CID 18986264) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
PubChem CID18986264
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Nameethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1CC
InChIInChI=1S/C13H14FNO2/c1-3-9-10-7-8(14)5-6-11(10)15-12(9)13(16)17-4-2/h5-7,15H,3-4H2,1-2H3
InChIKeyYHDPTFUBKZJBRC-UHFFFAOYSA-N
XLogP3.05
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 53.05
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

2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
CID 138980470
ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate
CID 18780544
ethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 22425219
ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate
CID 177265540
ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate
CID 947424
ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498
ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate
CID 94949097
3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 170891713
ethyl 3-(2-ethoxy-2-oxoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 10590673
methyl 5-fluoro-3-methoxy-1H-indole-2-carboxylate
CID 146173958
ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
CID 907671
ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944328

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate (CID 18986264) is ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(F)cc2c1CC.
What is the InChIKey of ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate?
The InChIKey is YHDPTFUBKZJBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-3-9-10-7-8(14)5-6-11(10)15-12(9)13(16)17-4-2/h5-7,15H,3-4H2,1-2H3.
What are the key properties of ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate?
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 235.26 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 18986264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).