ethyl 2-[1-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-3-yl]acetate bromide

C19H21BrN2O2 — CID 171573464

IUPACethyl 2-[1-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-3-yl]acetate bromide
SMILESCCOC(=O)Cc1ccc[n+](CCc2c[nH]c3ccccc23)c1.[Br-]
InChIInChI=1S/C19H21N2O2.BrH/c1-2-23-19(22)12-15-6-5-10-21(14-15)11-9-16-13-20-18-8-4-3-7-17(16)18;/h3-8,10,13-14,20H,2,9,11-12H2,1H3;1H/q+1;/p-1
InChIKeyFSJBJIQBXJPHHU-UHFFFAOYSA-M
MW389.29 g/mol
LogP-0.19
Rot. Bonds6

About ethyl 2-[1-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-3-yl]acetate bromide

ethyl 2-[1-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-3-yl]acetate bromide (PubChem CID 171573464) has the molecular formula C19H21BrN2O2 and a molecular weight of 389.29 g/mol. Its IUPAC name is ethyl 2-[1-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-3-yl]acetate bromide.

Molecular Properties

Compound Nameethyl 2-[1-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-3-yl]acetate bromide
PubChem CID171573464
Molecular FormulaC19H21BrN2O2
Molecular Weight389.29 g/mol
Exact Mass388.08
IUPAC Nameethyl 2-[1-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-3-yl]acetate bromide
SMILESCCOC(=O)Cc1ccc[n+](CCc2c[nH]c3ccccc23)c1.[Br-]
InChIInChI=1S/C19H21N2O2.BrH/c1-2-23-19(22)12-15-6-5-10-21(14-15)11-9-16-13-20-18-8-4-3-7-17(16)18;/h3-8,10,13-14,20H,2,9,11-12H2,1H3;1H/q+1;/p-1
InChIKeyFSJBJIQBXJPHHU-UHFFFAOYSA-M
XLogP-0.19
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-phenylacetate
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ethyl 2-phenylacetate;hydrate
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ethyl 2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetate
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ethyl (E)-5-[2-(1H-indol-3-yl)ethylamino]-3-oxopent-4-enoate
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diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
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ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
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ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
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[2-(diethylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
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ethyl 5-(1H-indol-3-yl)-3-[(2-methylphenyl)methylamino]pentanoate
CID 174303915

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-3-yl]acetate bromide?
The IUPAC name of ethyl 2-[1-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-3-yl]acetate bromide (CID 171573464) is ethyl 2-[1-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-3-yl]acetate bromide.
What is the SMILES notation for ethyl 2-[1-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-3-yl]acetate bromide?
The canonical SMILES for ethyl 2-[1-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-3-yl]acetate bromide is CCOC(=O)Cc1ccc[n+](CCc2c[nH]c3ccccc23)c1.[Br-].
What is the InChIKey of ethyl 2-[1-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-3-yl]acetate bromide?
The InChIKey is FSJBJIQBXJPHHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21N2O2.BrH/c1-2-23-19(22)12-15-6-5-10-21(14-15)11-9-16-13-20-18-8-4-3-7-17(16)18;/h3-8,10,13-14,20H,2,9,11-12H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-[1-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-3-yl]acetate bromide?
ethyl 2-[1-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-3-yl]acetate bromide has a molecular weight of 389.29 g/mol, XLogP of -0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-3-yl]acetate bromide is sourced from PubChem (CID 171573464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).