N-(2-amino-1-cyclopropylethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride

C22H26ClN3O2S — CID 119614931

IUPACN-(2-amino-1-cyclopropylethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride
SMILESCl.NCC(NC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21)C1CC1
InChIInChI=1S/C22H25N3O2S.ClH/c23-13-18(15-9-10-15)24-22(27)17-6-2-4-8-20(17)28-14-21(26)25-12-11-16-5-1-3-7-19(16)25;/h1-8,15,18H,9-14,23H2,(H,24,27);1H
InChIKeyHUDDDZKYXGLXKQ-UHFFFAOYSA-N
MW431.99 g/mol
LogP3.26
Rot. Bonds7

About N-(2-amino-1-cyclopropylethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride

N-(2-amino-1-cyclopropylethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride (PubChem CID 119614931) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride
PubChem CID119614931
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC NameN-(2-amino-1-cyclopropylethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride
SMILESCl.NCC(NC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21)C1CC1
InChIInChI=1S/C22H25N3O2S.ClH/c23-13-18(15-9-10-15)24-22(27)17-6-2-4-8-20(17)28-14-21(26)25-12-11-16-5-1-3-7-19(16)25;/h1-8,15,18H,9-14,23H2,(H,24,27);1H
InChIKeyHUDDDZKYXGLXKQ-UHFFFAOYSA-N
XLogP3.26
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide
CID 119383530
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylbutan-2-yl)benzamide
CID 78780144
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-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451548
N-(2-amino-1-cyclohexylethyl)-2-(2-amino-2-oxoethyl)sulfanylbenzamide;hydrochloride
CID 119589063
N-(2-amino-1-cyclopropylethyl)-2-methylsulfanylbenzamide;hydrochloride
CID 119614072
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 55678862
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)benzamide
CID 31934655
N-(2-amino-1-cyclohexylethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride
CID 119589366
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-(4-ethylcyclohexyl)benzamide
CID 112816567
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 112762206

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride (CID 119614931) is N-(2-amino-1-cyclopropylethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride is Cl.NCC(NC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride?
The InChIKey is HUDDDZKYXGLXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S.ClH/c23-13-18(15-9-10-15)24-22(27)17-6-2-4-8-20(17)28-14-21(26)25-12-11-16-5-1-3-7-19(16)25;/h1-8,15,18H,9-14,23H2,(H,24,27);1H.
What are the key properties of N-(2-amino-1-cyclopropylethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride?
N-(2-amino-1-cyclopropylethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride has a molecular weight of 431.99 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropylethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride is sourced from PubChem (CID 119614931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).