2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride

C21H24ClN3O2S — CID 119451548

IUPAC2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCl.O=C(NC1CCNC1)c1ccccc1SCC(=O)N1CCc2ccccc21
InChIInChI=1S/C21H23N3O2S.ClH/c25-20(24-12-10-15-5-1-3-7-18(15)24)14-27-19-8-4-2-6-17(19)21(26)23-16-9-11-22-13-16;/h1-8,16,22H,9-14H2,(H,23,26);1H
InChIKeyMTJBMBWVSYSLAJ-UHFFFAOYSA-N
MW417.96 g/mol
LogP2.88
Rot. Bonds5

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride (PubChem CID 119451548) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
PubChem CID119451548
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCl.O=C(NC1CCNC1)c1ccccc1SCC(=O)N1CCc2ccccc21
InChIInChI=1S/C21H23N3O2S.ClH/c25-20(24-12-10-15-5-1-3-7-18(15)24)14-27-19-8-4-2-6-17(19)21(26)23-16-9-11-22-13-16;/h1-8,16,22H,9-14H2,(H,23,26);1H
InChIKeyMTJBMBWVSYSLAJ-UHFFFAOYSA-N
XLogP2.88
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride with MolForge

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Related Compounds

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(4-ethylcyclohexyl)benzamide
CID 112816567
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-piperidin-3-ylbenzamide
CID 119427657
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
N-(2-amino-1-cyclopropylethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 119614931
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450087
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride
CID 119506702
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)benzamide
CID 31934655
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylbutan-2-yl)benzamide
CID 78780144
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide
CID 119450088
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride (CID 119451548) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride.
What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride is Cl.O=C(NC1CCNC1)c1ccccc1SCC(=O)N1CCc2ccccc21.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The InChIKey is MTJBMBWVSYSLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S.ClH/c25-20(24-12-10-15-5-1-3-7-18(15)24)14-27-19-8-4-2-6-17(19)21(26)23-16-9-11-22-13-16;/h1-8,16,22H,9-14H2,(H,23,26);1H.
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride has a molecular weight of 417.96 g/mol, XLogP of 2.88, 5 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-pyrrolidin-3-ylbenzamide;hydrochloride is sourced from PubChem (CID 119451548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).