2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate

C13H12FNO4 — CID 138980470

IUPAC2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1C(=O)OC
InChIInChI=1S/C13H12FNO4/c1-3-19-13(17)11-10(12(16)18-2)8-6-7(14)4-5-9(8)15-11/h4-6,15H,3H2,1-2H3
InChIKeyOIGJDISCMXYUDS-UHFFFAOYSA-N
MW265.24 g/mol
LogP2.27
Rot. Bonds3

About 2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate

2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate (PubChem CID 138980470) has the molecular formula C13H12FNO4 and a molecular weight of 265.24 g/mol. Its IUPAC name is 2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
PubChem CID138980470
Molecular FormulaC13H12FNO4
Molecular Weight265.24 g/mol
Exact Mass265.08
IUPAC Name2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1C(=O)OC
InChIInChI=1S/C13H12FNO4/c1-3-19-13(17)11-10(12(16)18-2)8-6-7(14)4-5-9(8)15-11/h4-6,15H,3H2,1-2H3
InChIKeyOIGJDISCMXYUDS-UHFFFAOYSA-N
XLogP2.27
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate
CID 18780544
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate
CID 177265540
methyl 3,5-difluoro-1H-indole-2-carboxylate
CID 139034030
ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate
CID 947424
methyl 5-fluoro-3-methoxy-1H-indole-2-carboxylate
CID 146173958
ethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 22425219
methyl 2-(4-bromophenyl)-5-fluoro-1H-indole-3-carboxylate
CID 172606531
ethyl 5-hydroxy-3-methyl-1H-indole-2-carboxylate
CID 68865271
ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944328
methyl 6-fluoro-2-oxo-4-(propylamino)-1H-quinoline-3-carboxylate
CID 53063032
methyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate
CID 934562

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate?
The IUPAC name of 2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate (CID 138980470) is 2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate?
The canonical SMILES for 2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate is CCOC(=O)c1[nH]c2ccc(F)cc2c1C(=O)OC.
What is the InChIKey of 2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate?
The InChIKey is OIGJDISCMXYUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4/c1-3-19-13(17)11-10(12(16)18-2)8-6-7(14)4-5-9(8)15-11/h4-6,15H,3H2,1-2H3.
What are the key properties of 2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate?
2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate has a molecular weight of 265.24 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate is sourced from PubChem (CID 138980470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).