2-(3-methyl-1H-indol-2-yl)ethyl acetate

C13H15NO2 — CID 10560717

IUPAC2-(3-methyl-1H-indol-2-yl)ethyl acetate
SMILESCC(=O)OCCc1[nH]c2ccccc2c1C
InChIInChI=1S/C13H15NO2/c1-9-11-5-3-4-6-13(11)14-12(9)7-8-16-10(2)15/h3-6,14H,7-8H2,1-2H3
InChIKeyIDPYQZRUBMKIDU-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.58
Rot. Bonds3

About 2-(3-methyl-1H-indol-2-yl)ethyl acetate

2-(3-methyl-1H-indol-2-yl)ethyl acetate (PubChem CID 10560717) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(3-methyl-1H-indol-2-yl)ethyl acetate.

Molecular Properties

Compound Name2-(3-methyl-1H-indol-2-yl)ethyl acetate
PubChem CID10560717
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(3-methyl-1H-indol-2-yl)ethyl acetate
SMILESCC(=O)OCCc1[nH]c2ccccc2c1C
InChIInChI=1S/C13H15NO2/c1-9-11-5-3-4-6-13(11)14-12(9)7-8-16-10(2)15/h3-6,14H,7-8H2,1-2H3
InChIKeyIDPYQZRUBMKIDU-UHFFFAOYSA-N
XLogP2.58
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1H-indol-2-yl)ethyl acetate?
The IUPAC name of 2-(3-methyl-1H-indol-2-yl)ethyl acetate (CID 10560717) is 2-(3-methyl-1H-indol-2-yl)ethyl acetate.
What is the SMILES notation for 2-(3-methyl-1H-indol-2-yl)ethyl acetate?
The canonical SMILES for 2-(3-methyl-1H-indol-2-yl)ethyl acetate is CC(=O)OCCc1[nH]c2ccccc2c1C.
What is the InChIKey of 2-(3-methyl-1H-indol-2-yl)ethyl acetate?
The InChIKey is IDPYQZRUBMKIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9-11-5-3-4-6-13(11)14-12(9)7-8-16-10(2)15/h3-6,14H,7-8H2,1-2H3.
What are the key properties of 2-(3-methyl-1H-indol-2-yl)ethyl acetate?
2-(3-methyl-1H-indol-2-yl)ethyl acetate has a molecular weight of 217.27 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1H-indol-2-yl)ethyl acetate is sourced from PubChem (CID 10560717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).