ethyl 2-[5-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate

C18H23N2O2+ — CID 71552840

IUPACethyl 2-[5-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C=[N+]2CCCC2)c2cc(C)ccc21
InChIInChI=1S/C18H23N2O2/c1-3-22-18(21)13-20-12-15(11-19-8-4-5-9-19)16-10-14(2)6-7-17(16)20/h6-7,10-12H,3-5,8-9,13H2,1-2H3/q+1
InChIKeyQYDOJJWTDVKOAI-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.74
Rot. Bonds4

About ethyl 2-[5-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate

ethyl 2-[5-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate (PubChem CID 71552840) has the molecular formula C18H23N2O2+ and a molecular weight of 299.39 g/mol. Its IUPAC name is ethyl 2-[5-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate
PubChem CID71552840
Molecular FormulaC18H23N2O2+
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Nameethyl 2-[5-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C=[N+]2CCCC2)c2cc(C)ccc21
InChIInChI=1S/C18H23N2O2/c1-3-22-18(21)13-20-12-15(11-19-8-4-5-9-19)16-10-14(2)6-7-17(16)20/h6-7,10-12H,3-5,8-9,13H2,1-2H3/q+1
InChIKeyQYDOJJWTDVKOAI-UHFFFAOYSA-N
XLogP2.74
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-chloro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
CID 71552755
ethyl 2-[3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
CID 12614677
ethyl 2-[7-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
CID 71552843
ethyl 2-[7-fluoro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
CID 71552751
ethyl 2-[5-methyl-3-(pyrrolidin-2-ylmethyl)indol-1-yl]acetate
CID 58450019
ethyl 2-[5-chloro-3-(hydroxyiminomethyl)indol-1-yl]acetate
CID 155657895
ethane;ethyl 2-(3-ethenylindol-1-yl)acetate
CID 145169068
ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495
ethyl 2-(1,5-dimethylindol-3-yl)acetate
CID 84740898
ethyl 2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]acetate
CID 43949315
ethyl 2-[3-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 3890146
ethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate
CID 135010121

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate (CID 71552840) is ethyl 2-[5-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate is CCOC(=O)Cn1cc(C=[N+]2CCCC2)c2cc(C)ccc21.
What is the InChIKey of ethyl 2-[5-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate?
The InChIKey is QYDOJJWTDVKOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O2/c1-3-22-18(21)13-20-12-15(11-19-8-4-5-9-19)16-10-14(2)6-7-17(16)20/h6-7,10-12H,3-5,8-9,13H2,1-2H3/q+1.
What are the key properties of ethyl 2-[5-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate?
ethyl 2-[5-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate has a molecular weight of 299.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate is sourced from PubChem (CID 71552840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).