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

C17H21BrN2O2 — CID 12614677

IUPACethyl 2-[3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
SMILESCCOC(=O)Cn1cc(C=[N+]2CCCC2)c2ccccc21.[Br-]
InChIInChI=1S/C17H21N2O2.BrH/c1-2-21-17(20)13-19-12-14(11-18-9-5-6-10-18)15-7-3-4-8-16(15)19;/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3;1H/q+1;/p-1
InChIKeyLSNCTHBHYNGFNH-UHFFFAOYSA-M
MW365.27 g/mol
LogP-0.57
Rot. Bonds4

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

ethyl 2-[3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide (PubChem CID 12614677) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is ethyl 2-[3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide.

Molecular Properties

Compound Nameethyl 2-[3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
PubChem CID12614677
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Nameethyl 2-[3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
SMILESCCOC(=O)Cn1cc(C=[N+]2CCCC2)c2ccccc21.[Br-]
InChIInChI=1S/C17H21N2O2.BrH/c1-2-21-17(20)13-19-12-14(11-18-9-5-6-10-18)15-7-3-4-8-16(15)19;/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3;1H/q+1;/p-1
InChIKeyLSNCTHBHYNGFNH-UHFFFAOYSA-M
XLogP-0.57
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 5-0.57
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-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate
CID 71552840
ethyl 2-[5-chloro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
CID 71552755
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
ethane;ethyl 2-(3-ethenylindol-1-yl)acetate
CID 145169068
ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
ethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate
CID 135010121
ethyl 2-[3-[(Z)-[[2-(4-ethylphenyl)acetyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 126368555
ethyl 2-(3-butanoylindol-1-yl)acetate
CID 4517747
ethyl 2-[3-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]indol-1-yl]acetate
CID 29147811
ethyl 2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]acetate
CID 126103370

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide?
The IUPAC name of ethyl 2-[3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide (CID 12614677) is ethyl 2-[3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide.
What is the SMILES notation for ethyl 2-[3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide?
The canonical SMILES for ethyl 2-[3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide is CCOC(=O)Cn1cc(C=[N+]2CCCC2)c2ccccc21.[Br-].
What is the InChIKey of ethyl 2-[3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide?
The InChIKey is LSNCTHBHYNGFNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N2O2.BrH/c1-2-21-17(20)13-19-12-14(11-18-9-5-6-10-18)15-7-3-4-8-16(15)19;/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-[3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide?
ethyl 2-[3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide has a molecular weight of 365.27 g/mol, XLogP of -0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide is sourced from PubChem (CID 12614677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).