ethyl 2-[7-fluoro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide

C17H20BrFN2O2 — CID 71552751

IUPACethyl 2-[7-fluoro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
SMILESCCOC(=O)Cn1cc(C=[N+]2CCCC2)c2cccc(F)c21.[Br-]
InChIInChI=1S/C17H20FN2O2.BrH/c1-2-22-16(21)12-20-11-13(10-19-8-3-4-9-19)14-6-5-7-15(18)17(14)20;/h5-7,10-11H,2-4,8-9,12H2,1H3;1H/q+1;/p-1
InChIKeyXXEWAZJSNXPSHR-UHFFFAOYSA-M
MW383.26 g/mol
LogP-0.43
Rot. Bonds4

About ethyl 2-[7-fluoro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide

ethyl 2-[7-fluoro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide (PubChem CID 71552751) has the molecular formula C17H20BrFN2O2 and a molecular weight of 383.26 g/mol. Its IUPAC name is ethyl 2-[7-fluoro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide.

Molecular Properties

Compound Nameethyl 2-[7-fluoro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
PubChem CID71552751
Molecular FormulaC17H20BrFN2O2
Molecular Weight383.26 g/mol
Exact Mass382.07
IUPAC Nameethyl 2-[7-fluoro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
SMILESCCOC(=O)Cn1cc(C=[N+]2CCCC2)c2cccc(F)c21.[Br-]
InChIInChI=1S/C17H20FN2O2.BrH/c1-2-22-16(21)12-20-11-13(10-19-8-3-4-9-19)14-6-5-7-15(18)17(14)20;/h5-7,10-11H,2-4,8-9,12H2,1H3;1H/q+1;/p-1
InChIKeyXXEWAZJSNXPSHR-UHFFFAOYSA-M
XLogP-0.43
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 5-0.43
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-[7-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
CID 71552843
ethyl 2-[3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
CID 12614677
ethyl 2-[5-chloro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
CID 71552755
ethyl 2-[5-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate
CID 71552840
ethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate
CID 145226825
ethane;ethyl 2-(3-ethenylindol-1-yl)acetate
CID 145169068
2-(3-acetyl-7-fluoroindol-1-yl)-1-pyrrolidin-1-ylethanone
CID 117098748
ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495
ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate
CID 71624259
ethyl 2-[3-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1341368
ethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate
CID 135010121
ethyl 3-amino-3-(2,6-difluorophenyl)propanoate
CID 43147915

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-fluoro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide?
The IUPAC name of ethyl 2-[7-fluoro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide (CID 71552751) is ethyl 2-[7-fluoro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide.
What is the SMILES notation for ethyl 2-[7-fluoro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide?
The canonical SMILES for ethyl 2-[7-fluoro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide is CCOC(=O)Cn1cc(C=[N+]2CCCC2)c2cccc(F)c21.[Br-].
What is the InChIKey of ethyl 2-[7-fluoro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide?
The InChIKey is XXEWAZJSNXPSHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20FN2O2.BrH/c1-2-22-16(21)12-20-11-13(10-19-8-3-4-9-19)14-6-5-7-15(18)17(14)20;/h5-7,10-11H,2-4,8-9,12H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-[7-fluoro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide?
ethyl 2-[7-fluoro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide has a molecular weight of 383.26 g/mol, XLogP of -0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-fluoro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide is sourced from PubChem (CID 71552751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).