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

C17H20BrClN2O2 — CID 71552755

IUPACethyl 2-[5-chloro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
SMILESCCOC(=O)Cn1cc(C=[N+]2CCCC2)c2cc(Cl)ccc21.[Br-]
InChIInChI=1S/C17H20ClN2O2.BrH/c1-2-22-17(21)12-20-11-13(10-19-7-3-4-8-19)15-9-14(18)5-6-16(15)20;/h5-6,9-11H,2-4,7-8,12H2,1H3;1H/q+1;/p-1
InChIKeyADIPDBDJOGOOIK-UHFFFAOYSA-M
MW399.72 g/mol
LogP0.09
Rot. Bonds4

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

ethyl 2-[5-chloro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide (PubChem CID 71552755) has the molecular formula C17H20BrClN2O2 and a molecular weight of 399.72 g/mol. Its IUPAC name is ethyl 2-[5-chloro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide.

Molecular Properties

Compound Nameethyl 2-[5-chloro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
PubChem CID71552755
Molecular FormulaC17H20BrClN2O2
Molecular Weight399.72 g/mol
Exact Mass398.04
IUPAC Nameethyl 2-[5-chloro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
SMILESCCOC(=O)Cn1cc(C=[N+]2CCCC2)c2cc(Cl)ccc21.[Br-]
InChIInChI=1S/C17H20ClN2O2.BrH/c1-2-22-17(21)12-20-11-13(10-19-7-3-4-8-19)15-9-14(18)5-6-16(15)20;/h5-6,9-11H,2-4,7-8,12H2,1H3;1H/q+1;/p-1
InChIKeyADIPDBDJOGOOIK-UHFFFAOYSA-M
XLogP0.09
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.72
LogP ≤ 50.09
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-[3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
CID 12614677
ethyl 2-[5-chloro-3-(hydroxyiminomethyl)indol-1-yl]acetate
CID 155657895
ethyl 2-[7-fluoro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
CID 71552751
ethyl 2-[7-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
CID 71552843
ethane;ethyl 2-(3-ethenylindol-1-yl)acetate
CID 145169068
ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495
ethyl 2-(5-chloro-1-ethylindol-3-yl)-2-hydroxyacetate
CID 115073244
ethyl 2-(6-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetate
CID 58450012
ethyl 2-[5-methyl-3-(pyrrolidin-2-ylmethyl)indol-1-yl]acetate
CID 58450019
ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
CID 166001599
4-chloro-1-(2-ethoxy-2-oxoethyl)pyrrole-2-carboxylic acid
CID 114604108

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide?
The IUPAC name of ethyl 2-[5-chloro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide (CID 71552755) is ethyl 2-[5-chloro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide.
What is the SMILES notation for ethyl 2-[5-chloro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide?
The canonical SMILES for ethyl 2-[5-chloro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide is CCOC(=O)Cn1cc(C=[N+]2CCCC2)c2cc(Cl)ccc21.[Br-].
What is the InChIKey of ethyl 2-[5-chloro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide?
The InChIKey is ADIPDBDJOGOOIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20ClN2O2.BrH/c1-2-22-17(21)12-20-11-13(10-19-7-3-4-8-19)15-9-14(18)5-6-16(15)20;/h5-6,9-11H,2-4,7-8,12H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-[5-chloro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide?
ethyl 2-[5-chloro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide has a molecular weight of 399.72 g/mol, XLogP of 0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide is sourced from PubChem (CID 71552755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).