2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride

C21H26ClN3O2S — CID 119506702

IUPAC2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride
SMILESCCNCCNC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21.Cl
InChIInChI=1S/C21H25N3O2S.ClH/c1-2-22-12-13-23-21(26)17-8-4-6-10-19(17)27-15-20(25)24-14-11-16-7-3-5-9-18(16)24;/h3-10,22H,2,11-15H2,1H3,(H,23,26);1H
InChIKeyWBDHFDSTFIJFPS-UHFFFAOYSA-N
MW419.98 g/mol
LogP3.13
Rot. Bonds8

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride (PubChem CID 119506702) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride
PubChem CID119506702
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride
SMILESCCNCCNC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21.Cl
InChIInChI=1S/C21H25N3O2S.ClH/c1-2-22-12-13-23-21(26)17-8-4-6-10-19(17)27-15-20(25)24-14-11-16-7-3-5-9-18(16)24;/h3-10,22H,2,11-15H2,1H3,(H,23,26);1H
InChIKeyWBDHFDSTFIJFPS-UHFFFAOYSA-N
XLogP3.13
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide
CID 119383530
N-(3-aminopropyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 119406624
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)ethyl]benzamide
CID 146122881
N-(3-aminobutyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide
CID 119496904
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)benzamide
CID 31934655
N-[2-(ethylamino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 119507987
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[3-(1-phenylethoxy)propyl]benzamide
CID 55535580
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylbutan-2-yl)benzamide
CID 78780144
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(4-ethylcyclohexyl)benzamide
CID 112816567
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 112762206
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(naphthalen-1-ylmethyl)benzamide
CID 112816205
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451548

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride (CID 119506702) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride.
What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride is CCNCCNC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21.Cl.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride?
The InChIKey is WBDHFDSTFIJFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S.ClH/c1-2-22-12-13-23-21(26)17-8-4-6-10-19(17)27-15-20(25)24-14-11-16-7-3-5-9-18(16)24;/h3-10,22H,2,11-15H2,1H3,(H,23,26);1H.
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride?
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride has a molecular weight of 419.98 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 119506702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).