ethyl 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylate

C26H24FNO4 — CID 22676765

IUPACethyl 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCC)cc2)c2cc(O)ccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C26H24FNO4/c1-3-31-21-12-7-18(8-13-21)24-22-15-20(29)11-14-23(22)28(25(24)26(30)32-4-2)16-17-5-9-19(27)10-6-17/h5-15,29H,3-4,16H2,1-2H3
InChIKeyYIOVPEFOGYKLLT-UHFFFAOYSA-N
MW433.48 g/mol
LogP5.78
Rot. Bonds7

About ethyl 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylate

ethyl 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylate (PubChem CID 22676765) has the molecular formula C26H24FNO4 and a molecular weight of 433.48 g/mol. Its IUPAC name is ethyl 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylate
PubChem CID22676765
Molecular FormulaC26H24FNO4
Molecular Weight433.48 g/mol
Exact Mass433.17
IUPAC Nameethyl 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCC)cc2)c2cc(O)ccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C26H24FNO4/c1-3-31-21-12-7-18(8-13-21)24-22-15-20(29)11-14-23(22)28(25(24)26(30)32-4-2)16-17-5-9-19(27)10-6-17/h5-15,29H,3-4,16H2,1-2H3
InChIKeyYIOVPEFOGYKLLT-UHFFFAOYSA-N
XLogP5.78
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylate?
The IUPAC name of ethyl 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylate (CID 22676765) is ethyl 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylate is CCOC(=O)c1c(-c2ccc(OCC)cc2)c2cc(O)ccc2n1Cc1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylate?
The InChIKey is YIOVPEFOGYKLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO4/c1-3-31-21-12-7-18(8-13-21)24-22-15-20(29)11-14-23(22)28(25(24)26(30)32-4-2)16-17-5-9-19(27)10-6-17/h5-15,29H,3-4,16H2,1-2H3.
What are the key properties of ethyl 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylate?
ethyl 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylate has a molecular weight of 433.48 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylate is sourced from PubChem (CID 22676765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).