methyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate

C21H23NO4 — CID 612870

IUPACmethyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate
SMILESCCc1ccc(OCCn2c(C)c(C(=O)OC)c3cc(O)ccc32)cc1
InChIInChI=1S/C21H23NO4/c1-4-15-5-8-17(9-6-15)26-12-11-22-14(2)20(21(24)25-3)18-13-16(23)7-10-19(18)22/h5-10,13,23H,4,11-12H2,1-3H3
InChIKeyAIFFICXGFXXBMX-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.08
Rot. Bonds6

About methyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate

methyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate (PubChem CID 612870) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate
PubChem CID612870
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate
SMILESCCc1ccc(OCCn2c(C)c(C(=O)OC)c3cc(O)ccc32)cc1
InChIInChI=1S/C21H23NO4/c1-4-15-5-8-17(9-6-15)26-12-11-22-14(2)20(21(24)25-3)18-13-16(23)7-10-19(18)22/h5-10,13,23H,4,11-12H2,1-3H3
InChIKeyAIFFICXGFXXBMX-UHFFFAOYSA-N
XLogP4.08
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate (CID 612870) is methyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate is CCc1ccc(OCCn2c(C)c(C(=O)OC)c3cc(O)ccc32)cc1.
What is the InChIKey of methyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate?
The InChIKey is AIFFICXGFXXBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-4-15-5-8-17(9-6-15)26-12-11-22-14(2)20(21(24)25-3)18-13-16(23)7-10-19(18)22/h5-10,13,23H,4,11-12H2,1-3H3.
What are the key properties of methyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate?
methyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate is sourced from PubChem (CID 612870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).