methyl 2-(5-ethoxy-2,6-dimethyl-1H-indol-3-yl)acetate

C15H19NO3 — CID 91226592

IUPACmethyl 2-(5-ethoxy-2,6-dimethyl-1H-indol-3-yl)acetate
SMILESCCOc1cc2c(CC(=O)OC)c(C)[nH]c2cc1C
InChIInChI=1S/C15H19NO3/c1-5-19-14-7-12-11(8-15(17)18-4)10(3)16-13(12)6-9(14)2/h6-7,16H,5,8H2,1-4H3
InChIKeyIXTLUIKKMSOGQK-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.90
Rot. Bonds4

About methyl 2-(5-ethoxy-2,6-dimethyl-1H-indol-3-yl)acetate

methyl 2-(5-ethoxy-2,6-dimethyl-1H-indol-3-yl)acetate (PubChem CID 91226592) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 2-(5-ethoxy-2,6-dimethyl-1H-indol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-ethoxy-2,6-dimethyl-1H-indol-3-yl)acetate
PubChem CID91226592
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 2-(5-ethoxy-2,6-dimethyl-1H-indol-3-yl)acetate
SMILESCCOc1cc2c(CC(=O)OC)c(C)[nH]c2cc1C
InChIInChI=1S/C15H19NO3/c1-5-19-14-7-12-11(8-15(17)18-4)10(3)16-13(12)6-9(14)2/h6-7,16H,5,8H2,1-4H3
InChIKeyIXTLUIKKMSOGQK-UHFFFAOYSA-N
XLogP2.90
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl 2-(5-ethoxy-2,6-dimethyl-1H-indol-3-yl)acetate?
The IUPAC name of methyl 2-(5-ethoxy-2,6-dimethyl-1H-indol-3-yl)acetate (CID 91226592) is methyl 2-(5-ethoxy-2,6-dimethyl-1H-indol-3-yl)acetate.
What is the SMILES notation for methyl 2-(5-ethoxy-2,6-dimethyl-1H-indol-3-yl)acetate?
The canonical SMILES for methyl 2-(5-ethoxy-2,6-dimethyl-1H-indol-3-yl)acetate is CCOc1cc2c(CC(=O)OC)c(C)[nH]c2cc1C.
What is the InChIKey of methyl 2-(5-ethoxy-2,6-dimethyl-1H-indol-3-yl)acetate?
The InChIKey is IXTLUIKKMSOGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-5-19-14-7-12-11(8-15(17)18-4)10(3)16-13(12)6-9(14)2/h6-7,16H,5,8H2,1-4H3.
What are the key properties of methyl 2-(5-ethoxy-2,6-dimethyl-1H-indol-3-yl)acetate?
methyl 2-(5-ethoxy-2,6-dimethyl-1H-indol-3-yl)acetate has a molecular weight of 261.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-ethoxy-2,6-dimethyl-1H-indol-3-yl)acetate is sourced from PubChem (CID 91226592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).