N-[1-(3-chlorophenyl)ethyl]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide

C25H23ClN2O2S — CID 112759055

IUPACN-[1-(3-chlorophenyl)ethyl]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide
SMILESCC(NC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21)c1cccc(Cl)c1
InChIInChI=1S/C25H23ClN2O2S/c1-17(19-8-6-9-20(26)15-19)27-25(30)21-10-3-5-12-23(21)31-16-24(29)28-14-13-18-7-2-4-11-22(18)28/h2-12,15,17H,13-14,16H2,1H3,(H,27,30)
InChIKeyNEAGPMUVETWUCR-UHFFFAOYSA-N
MW450.99 g/mol
LogP5.51
Rot. Bonds6

About N-[1-(3-chlorophenyl)ethyl]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide

N-[1-(3-chlorophenyl)ethyl]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide (PubChem CID 112759055) has the molecular formula C25H23ClN2O2S and a molecular weight of 450.99 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide
PubChem CID112759055
Molecular FormulaC25H23ClN2O2S
Molecular Weight450.99 g/mol
Exact Mass450.12
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide
SMILESCC(NC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21)c1cccc(Cl)c1
InChIInChI=1S/C25H23ClN2O2S/c1-17(19-8-6-9-20(26)15-19)27-25(30)21-10-3-5-12-23(21)31-16-24(29)28-14-13-18-7-2-4-11-22(18)28/h2-12,15,17H,13-14,16H2,1H3,(H,27,30)
InChIKeyNEAGPMUVETWUCR-UHFFFAOYSA-N
XLogP5.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.99
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-(3-methylbutan-2-yl)benzamide
CID 78780144
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)benzamide
CID 31934655
(2S)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 9356889
N-(3-aminobutyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide
CID 119496904
N-[1-(3-chlorophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55334838
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)ethyl]benzamide;hydrochloride
CID 119506702
2-chloro-N-[(1S)-3-(2,3-dihydroindol-1-yl)-3-oxo-1-phenylpropyl]benzamide
CID 2115437
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 55678862
N-(2-aminoethyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide
CID 119383530
2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 738382
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[2-(dimethylamino)ethyl]benzamide
CID 146122881

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide (CID 112759055) is N-[1-(3-chlorophenyl)ethyl]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide is CC(NC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is NEAGPMUVETWUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2S/c1-17(19-8-6-9-20(26)15-19)27-25(30)21-10-3-5-12-23(21)31-16-24(29)28-14-13-18-7-2-4-11-22(18)28/h2-12,15,17H,13-14,16H2,1H3,(H,27,30).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide?
N-[1-(3-chlorophenyl)ethyl]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 450.99 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 112759055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).