[1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate

C18H17NO3 — CID 867211

IUPAC[1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate
SMILESCOc1ccc(-n2c(C)cc3cc(OC(C)=O)ccc32)cc1
InChIInChI=1S/C18H17NO3/c1-12-10-14-11-17(22-13(2)20)8-9-18(14)19(12)15-4-6-16(21-3)7-5-15/h4-11H,1-3H3
InChIKeyIWJYAGOVAAIWDL-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.87
Rot. Bonds3

About [1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate

[1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate (PubChem CID 867211) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate
PubChem CID867211
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name[1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate
SMILESCOc1ccc(-n2c(C)cc3cc(OC(C)=O)ccc32)cc1
InChIInChI=1S/C18H17NO3/c1-12-10-14-11-17(22-13(2)20)8-9-18(14)19(12)15-4-6-16(21-3)7-5-15/h4-11H,1-3H3
InChIKeyIWJYAGOVAAIWDL-UHFFFAOYSA-N
XLogP3.87
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate?
The IUPAC name of [1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate (CID 867211) is [1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate.
What is the SMILES notation for [1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate?
The canonical SMILES for [1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate is COc1ccc(-n2c(C)cc3cc(OC(C)=O)ccc32)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate?
The InChIKey is IWJYAGOVAAIWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-10-14-11-17(22-13(2)20)8-9-18(14)19(12)15-4-6-16(21-3)7-5-15/h4-11H,1-3H3.
What are the key properties of [1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate?
[1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate has a molecular weight of 295.34 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate is sourced from PubChem (CID 867211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).