[3-acetyl-1-(4-ethoxyphenyl)-2-methylindol-5-yl] acetate

C21H21NO4 — CID 1150669

IUPAC[3-acetyl-1-(4-ethoxyphenyl)-2-methylindol-5-yl] acetate
SMILESCCOc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(C)=O)ccc32)cc1
InChIInChI=1S/C21H21NO4/c1-5-25-17-8-6-16(7-9-17)22-13(2)21(14(3)23)19-12-18(26-15(4)24)10-11-20(19)22/h6-12H,5H2,1-4H3
InChIKeyJVRYLUFZZMJIRE-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.47
Rot. Bonds5

About [3-acetyl-1-(4-ethoxyphenyl)-2-methylindol-5-yl] acetate

[3-acetyl-1-(4-ethoxyphenyl)-2-methylindol-5-yl] acetate (PubChem CID 1150669) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [3-acetyl-1-(4-ethoxyphenyl)-2-methylindol-5-yl] acetate.

Molecular Properties

Compound Name[3-acetyl-1-(4-ethoxyphenyl)-2-methylindol-5-yl] acetate
PubChem CID1150669
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[3-acetyl-1-(4-ethoxyphenyl)-2-methylindol-5-yl] acetate
SMILESCCOc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(C)=O)ccc32)cc1
InChIInChI=1S/C21H21NO4/c1-5-25-17-8-6-16(7-9-17)22-13(2)21(14(3)23)19-12-18(26-15(4)24)10-11-20(19)22/h6-12H,5H2,1-4H3
InChIKeyJVRYLUFZZMJIRE-UHFFFAOYSA-N
XLogP4.47
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-(4-ethoxyphenyl)-2-methylindol-5-yl] acetate?
The IUPAC name of [3-acetyl-1-(4-ethoxyphenyl)-2-methylindol-5-yl] acetate (CID 1150669) is [3-acetyl-1-(4-ethoxyphenyl)-2-methylindol-5-yl] acetate.
What is the SMILES notation for [3-acetyl-1-(4-ethoxyphenyl)-2-methylindol-5-yl] acetate?
The canonical SMILES for [3-acetyl-1-(4-ethoxyphenyl)-2-methylindol-5-yl] acetate is CCOc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(C)=O)ccc32)cc1.
What is the InChIKey of [3-acetyl-1-(4-ethoxyphenyl)-2-methylindol-5-yl] acetate?
The InChIKey is JVRYLUFZZMJIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-5-25-17-8-6-16(7-9-17)22-13(2)21(14(3)23)19-12-18(26-15(4)24)10-11-20(19)22/h6-12H,5H2,1-4H3.
What are the key properties of [3-acetyl-1-(4-ethoxyphenyl)-2-methylindol-5-yl] acetate?
[3-acetyl-1-(4-ethoxyphenyl)-2-methylindol-5-yl] acetate has a molecular weight of 351.40 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-(4-ethoxyphenyl)-2-methylindol-5-yl] acetate is sourced from PubChem (CID 1150669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).