2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-(1H-indol-3-yl)ethanone bromide

C14H15BrN4OS — CID 154853325

IUPAC2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-(1H-indol-3-yl)ethanone bromide
SMILESCCc1n[n+](CC(=O)c2c[nH]c3ccccc23)c(N)s1.[Br-]
InChIInChI=1S/C14H14N4OS.BrH/c1-2-13-17-18(14(15)20-13)8-12(19)10-7-16-11-6-4-3-5-9(10)11;/h3-7,15H,2,8H2,1H3,(H,16,19);1H
InChIKeyJDSWSYYNNBRMPD-UHFFFAOYSA-N
MW367.27 g/mol
LogP-1.06
Rot. Bonds4

About 2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-(1H-indol-3-yl)ethanone bromide

2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-(1H-indol-3-yl)ethanone bromide (PubChem CID 154853325) has the molecular formula C14H15BrN4OS and a molecular weight of 367.27 g/mol. Its IUPAC name is 2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-(1H-indol-3-yl)ethanone bromide.

Molecular Properties

Compound Name2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-(1H-indol-3-yl)ethanone bromide
PubChem CID154853325
Molecular FormulaC14H15BrN4OS
Molecular Weight367.27 g/mol
Exact Mass366.01
IUPAC Name2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-(1H-indol-3-yl)ethanone bromide
SMILESCCc1n[n+](CC(=O)c2c[nH]c3ccccc23)c(N)s1.[Br-]
InChIInChI=1S/C14H14N4OS.BrH/c1-2-13-17-18(14(15)20-13)8-12(19)10-7-16-11-6-4-3-5-9(10)11;/h3-7,15H,2,8H2,1H3,(H,16,19);1H
InChIKeyJDSWSYYNNBRMPD-UHFFFAOYSA-N
XLogP-1.06
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(1H-indol-3-yl)butan-1-one
CID 116915601
2-bromo-1-(1H-indol-3-yl)ethanone
CID 11310936
2-fluoro-1-(1H-indol-3-yl)ethanone
CID 174847348
ethyl 4-(1H-indol-3-yl)-4-oxobutanoate
CID 22400544
[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
CID 4687931
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
4-amino-1-(1H-indol-3-yl)-3-methylbutan-1-one
CID 116916106
5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 55156722
3-(diethylamino)-1-(1H-indol-3-yl)propan-1-one
CID 53414703
2-amino-5-(1H-indol-3-yl)-2-methyl-5-oxopentanamide;hydrochloride
CID 174341226
1-(1H-indol-3-yl)-3-methoxypropan-1-one
CID 163900089
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-indole-3-carboxamide
CID 61381420

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-(1H-indol-3-yl)ethanone bromide?
The IUPAC name of 2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-(1H-indol-3-yl)ethanone bromide (CID 154853325) is 2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-(1H-indol-3-yl)ethanone bromide.
What is the SMILES notation for 2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-(1H-indol-3-yl)ethanone bromide?
The canonical SMILES for 2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-(1H-indol-3-yl)ethanone bromide is CCc1n[n+](CC(=O)c2c[nH]c3ccccc23)c(N)s1.[Br-].
What is the InChIKey of 2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-(1H-indol-3-yl)ethanone bromide?
The InChIKey is JDSWSYYNNBRMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS.BrH/c1-2-13-17-18(14(15)20-13)8-12(19)10-7-16-11-6-4-3-5-9(10)11;/h3-7,15H,2,8H2,1H3,(H,16,19);1H.
What are the key properties of 2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-(1H-indol-3-yl)ethanone bromide?
2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-(1H-indol-3-yl)ethanone bromide has a molecular weight of 367.27 g/mol, XLogP of -1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-ethyl-1,3,4-thiadiazol-3-ium-3-yl)-1-(1H-indol-3-yl)ethanone bromide is sourced from PubChem (CID 154853325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).