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

C18H23BrN2O2 — CID 71552843

IUPACethyl 2-[7-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
SMILESCCOC(=O)Cn1cc(C=[N+]2CCCC2)c2cccc(C)c21.[Br-]
InChIInChI=1S/C18H23N2O2.BrH/c1-3-22-17(21)13-20-12-15(11-19-9-4-5-10-19)16-8-6-7-14(2)18(16)20;/h6-8,11-12H,3-5,9-10,13H2,1-2H3;1H/q+1;/p-1
InChIKeyHAUJHALABYYWFH-UHFFFAOYSA-M
MW379.30 g/mol
LogP-0.26
Rot. Bonds4

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

ethyl 2-[7-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide (PubChem CID 71552843) has the molecular formula C18H23BrN2O2 and a molecular weight of 379.30 g/mol. Its IUPAC name is ethyl 2-[7-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide.

Molecular Properties

Compound Nameethyl 2-[7-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
PubChem CID71552843
Molecular FormulaC18H23BrN2O2
Molecular Weight379.30 g/mol
Exact Mass378.09
IUPAC Nameethyl 2-[7-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
SMILESCCOC(=O)Cn1cc(C=[N+]2CCCC2)c2cccc(C)c21.[Br-]
InChIInChI=1S/C18H23N2O2.BrH/c1-3-22-17(21)13-20-12-15(11-19-9-4-5-10-19)16-8-6-7-14(2)18(16)20;/h6-8,11-12H,3-5,9-10,13H2,1-2H3;1H/q+1;/p-1
InChIKeyHAUJHALABYYWFH-UHFFFAOYSA-M
XLogP-0.26
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 5-0.26
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-fluoro-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
CID 71552751
ethyl 2-[3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide
CID 12614677
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
ethane;ethyl 2-(3-ethenylindol-1-yl)acetate
CID 145169068
ethyl 3-(3-acetyl-7-methylindol-1-yl)propanoate
CID 117098558
ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495
ethyl 2-(3-butanoylindol-1-yl)acetate
CID 4517747
ethyl 2-[3-(2,2-dicyanoethenyl)-4-oxoquinolin-1-yl]acetate
CID 135010121
ethyl 2-[3-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]indol-1-yl]acetate
CID 126103370
ethyl 2-(3-cyano-7,8-dimethyl-4-oxoquinolin-1-yl)acetate
CID 66487502
2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-7-methylindol-1-yl]acetic acid
CID 67273808

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide?
The IUPAC name of ethyl 2-[7-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide (CID 71552843) is ethyl 2-[7-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide.
What is the SMILES notation for ethyl 2-[7-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide?
The canonical SMILES for ethyl 2-[7-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide is CCOC(=O)Cn1cc(C=[N+]2CCCC2)c2cccc(C)c21.[Br-].
What is the InChIKey of ethyl 2-[7-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide?
The InChIKey is HAUJHALABYYWFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23N2O2.BrH/c1-3-22-17(21)13-20-12-15(11-19-9-4-5-10-19)16-8-6-7-14(2)18(16)20;/h6-8,11-12H,3-5,9-10,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-[7-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide?
ethyl 2-[7-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide has a molecular weight of 379.30 g/mol, XLogP of -0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-methyl-3-(pyrrolidin-1-ium-1-ylidenemethyl)indol-1-yl]acetate bromide is sourced from PubChem (CID 71552843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).