ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methylindole-3-carboxylate

C18H16FNO3 — CID 2059842

IUPACethyl 1-(4-fluorophenyl)-5-hydroxy-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(F)cc2)c2ccc(O)cc12
InChIInChI=1S/C18H16FNO3/c1-3-23-18(22)17-11(2)20(13-6-4-12(19)5-7-13)16-9-8-14(21)10-15(16)17/h4-10,21H,3H2,1-2H3
InChIKeyGQAQCDHWEYEKSC-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.96
Rot. Bonds3

About ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methylindole-3-carboxylate

ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methylindole-3-carboxylate (PubChem CID 2059842) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-5-hydroxy-2-methylindole-3-carboxylate
PubChem CID2059842
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Nameethyl 1-(4-fluorophenyl)-5-hydroxy-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccc(F)cc2)c2ccc(O)cc12
InChIInChI=1S/C18H16FNO3/c1-3-23-18(22)17-11(2)20(13-6-4-12(19)5-7-13)16-9-8-14(21)10-15(16)17/h4-10,21H,3H2,1-2H3
InChIKeyGQAQCDHWEYEKSC-UHFFFAOYSA-N
XLogP3.96
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methylindole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methylindole-3-carboxylate (CID 2059842) is ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methylindole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methylindole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccc(F)cc2)c2ccc(O)cc12.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methylindole-3-carboxylate?
The InChIKey is GQAQCDHWEYEKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-3-23-18(22)17-11(2)20(13-6-4-12(19)5-7-13)16-9-8-14(21)10-15(16)17/h4-10,21H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methylindole-3-carboxylate?
ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methylindole-3-carboxylate has a molecular weight of 313.33 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methylindole-3-carboxylate is sourced from PubChem (CID 2059842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).