N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide

C21H23N3O2S — CID 5080057

IUPACN-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCn2cc(SCC(N)=O)c3ccccc32)cc1C
InChIInChI=1S/C21H23N3O2S/c1-14-7-8-16(11-15(14)2)21(26)23-9-10-24-12-19(27-13-20(22)25)17-5-3-4-6-18(17)24/h3-8,11-12H,9-10,13H2,1-2H3,(H2,22,25)(H,23,26)
InChIKeyHQXIXQHPMPLISB-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.27
Rot. Bonds7

About N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide

N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide (PubChem CID 5080057) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
PubChem CID5080057
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCn2cc(SCC(N)=O)c3ccccc32)cc1C
InChIInChI=1S/C21H23N3O2S/c1-14-7-8-16(11-15(14)2)21(26)23-9-10-24-12-19(27-13-20(22)25)17-5-3-4-6-18(17)24/h3-8,11-12H,9-10,13H2,1-2H3,(H2,22,25)(H,23,26)
InChIKeyHQXIXQHPMPLISB-UHFFFAOYSA-N
XLogP3.27
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 4199283
ethyl 4-[2-[1-[2-[(3,4-dimethylbenzoyl)amino]ethyl]indol-3-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 3400592
N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 4623211
N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 5161873
N-[2-[3-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 5123162
N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4161093
4-fluoro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
CID 4576485
4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4607908
N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4131124
4-methyl-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4244757
3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4084511
N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 3559364

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide (CID 5080057) is N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCCn2cc(SCC(N)=O)c3ccccc32)cc1C.
What is the InChIKey of N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide?
The InChIKey is HQXIXQHPMPLISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14-7-8-16(11-15(14)2)21(26)23-9-10-24-12-19(27-13-20(22)25)17-5-3-4-6-18(17)24/h3-8,11-12H,9-10,13H2,1-2H3,(H2,22,25)(H,23,26).
What are the key properties of N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide?
N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide has a molecular weight of 381.50 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 5080057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).