[2-(3-acetyloxyphenyl)-1-ethyl-3-methylindol-6-yl] acetate

C21H21NO4 — CID 13408366

IUPAC[2-(3-acetyloxyphenyl)-1-ethyl-3-methylindol-6-yl] acetate
SMILESCCn1c(-c2cccc(OC(C)=O)c2)c(C)c2ccc(OC(C)=O)cc21
InChIInChI=1S/C21H21NO4/c1-5-22-20-12-18(26-15(4)24)9-10-19(20)13(2)21(22)16-7-6-8-17(11-16)25-14(3)23/h6-12H,5H2,1-4H3
InChIKeyHIHHQCQCAGMZNO-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.49
Rot. Bonds4

About [2-(3-acetyloxyphenyl)-1-ethyl-3-methylindol-6-yl] acetate

[2-(3-acetyloxyphenyl)-1-ethyl-3-methylindol-6-yl] acetate (PubChem CID 13408366) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [2-(3-acetyloxyphenyl)-1-ethyl-3-methylindol-6-yl] acetate.

Molecular Properties

Compound Name[2-(3-acetyloxyphenyl)-1-ethyl-3-methylindol-6-yl] acetate
PubChem CID13408366
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[2-(3-acetyloxyphenyl)-1-ethyl-3-methylindol-6-yl] acetate
SMILESCCn1c(-c2cccc(OC(C)=O)c2)c(C)c2ccc(OC(C)=O)cc21
InChIInChI=1S/C21H21NO4/c1-5-22-20-12-18(26-15(4)24)9-10-19(20)13(2)21(22)16-7-6-8-17(11-16)25-14(3)23/h6-12H,5H2,1-4H3
InChIKeyHIHHQCQCAGMZNO-UHFFFAOYSA-N
XLogP4.49
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.49
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 [2-(3-acetyloxyphenyl)-1-ethyl-3-methylindol-6-yl] acetate?
The IUPAC name of [2-(3-acetyloxyphenyl)-1-ethyl-3-methylindol-6-yl] acetate (CID 13408366) is [2-(3-acetyloxyphenyl)-1-ethyl-3-methylindol-6-yl] acetate.
What is the SMILES notation for [2-(3-acetyloxyphenyl)-1-ethyl-3-methylindol-6-yl] acetate?
The canonical SMILES for [2-(3-acetyloxyphenyl)-1-ethyl-3-methylindol-6-yl] acetate is CCn1c(-c2cccc(OC(C)=O)c2)c(C)c2ccc(OC(C)=O)cc21.
What is the InChIKey of [2-(3-acetyloxyphenyl)-1-ethyl-3-methylindol-6-yl] acetate?
The InChIKey is HIHHQCQCAGMZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-5-22-20-12-18(26-15(4)24)9-10-19(20)13(2)21(22)16-7-6-8-17(11-16)25-14(3)23/h6-12H,5H2,1-4H3.
What are the key properties of [2-(3-acetyloxyphenyl)-1-ethyl-3-methylindol-6-yl] acetate?
[2-(3-acetyloxyphenyl)-1-ethyl-3-methylindol-6-yl] acetate has a molecular weight of 351.40 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetyloxyphenyl)-1-ethyl-3-methylindol-6-yl] acetate is sourced from PubChem (CID 13408366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).