ethyl 6-chloro-5-fluoro-1-phenylindole-2-carboxylate

C17H13ClFNO2 — CID 155377277

IUPACethyl 6-chloro-5-fluoro-1-phenylindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(F)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C17H13ClFNO2/c1-2-22-17(21)16-9-11-8-14(19)13(18)10-15(11)20(16)12-6-4-3-5-7-12/h3-10H,2H2,1H3
InChIKeyWRTOGQLMABUQDD-UHFFFAOYSA-N
MW317.75 g/mol
LogP4.60
Rot. Bonds3

About ethyl 6-chloro-5-fluoro-1-phenylindole-2-carboxylate

ethyl 6-chloro-5-fluoro-1-phenylindole-2-carboxylate (PubChem CID 155377277) has the molecular formula C17H13ClFNO2 and a molecular weight of 317.75 g/mol. Its IUPAC name is ethyl 6-chloro-5-fluoro-1-phenylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5-fluoro-1-phenylindole-2-carboxylate
PubChem CID155377277
Molecular FormulaC17H13ClFNO2
Molecular Weight317.75 g/mol
Exact Mass317.06
IUPAC Nameethyl 6-chloro-5-fluoro-1-phenylindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(F)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C17H13ClFNO2/c1-2-22-17(21)16-9-11-8-14(19)13(18)10-15(11)20(16)12-6-4-3-5-7-12/h3-10H,2H2,1H3
InChIKeyWRTOGQLMABUQDD-UHFFFAOYSA-N
XLogP4.60
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-5-fluoro-1-phenylindole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-5-fluoro-1-phenylindole-2-carboxylate (CID 155377277) is ethyl 6-chloro-5-fluoro-1-phenylindole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5-fluoro-1-phenylindole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-5-fluoro-1-phenylindole-2-carboxylate is CCOC(=O)c1cc2cc(F)c(Cl)cc2n1-c1ccccc1.
What is the InChIKey of ethyl 6-chloro-5-fluoro-1-phenylindole-2-carboxylate?
The InChIKey is WRTOGQLMABUQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO2/c1-2-22-17(21)16-9-11-8-14(19)13(18)10-15(11)20(16)12-6-4-3-5-7-12/h3-10H,2H2,1H3.
What are the key properties of ethyl 6-chloro-5-fluoro-1-phenylindole-2-carboxylate?
ethyl 6-chloro-5-fluoro-1-phenylindole-2-carboxylate has a molecular weight of 317.75 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5-fluoro-1-phenylindole-2-carboxylate is sourced from PubChem (CID 155377277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).