N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanylacetamide

C21H19ClN4O2S — CID 50780899

IUPACN-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanylacetamide
SMILESCn1c(=O)c(SCC(=O)NCCc2c[nH]c3ccc(Cl)cc23)nc2ccccc21
InChIInChI=1S/C21H19ClN4O2S/c1-26-18-5-3-2-4-17(18)25-20(21(26)28)29-12-19(27)23-9-8-13-11-24-16-7-6-14(22)10-15(13)16/h2-7,10-11,24H,8-9,12H2,1H3,(H,23,27)
InChIKeyGMNGJFTZUMBUFZ-UHFFFAOYSA-N
MW426.93 g/mol
LogP3.52
Rot. Bonds6

About N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanylacetamide

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanylacetamide (PubChem CID 50780899) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanylacetamide
PubChem CID50780899
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanylacetamide
SMILESCn1c(=O)c(SCC(=O)NCCc2c[nH]c3ccc(Cl)cc23)nc2ccccc21
InChIInChI=1S/C21H19ClN4O2S/c1-26-18-5-3-2-4-17(18)25-20(21(26)28)29-12-19(27)23-9-8-13-11-24-16-7-6-14(22)10-15(13)16/h2-7,10-11,24H,8-9,12H2,1H3,(H,23,27)
InChIKeyGMNGJFTZUMBUFZ-UHFFFAOYSA-N
XLogP3.52
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
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N-[(4-chlorophenyl)methyl]-2-(4-ethyl-3-oxoquinoxalin-2-yl)sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanylacetamide (CID 50780899) is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanylacetamide is Cn1c(=O)c(SCC(=O)NCCc2c[nH]c3ccc(Cl)cc23)nc2ccccc21.
What is the InChIKey of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanylacetamide?
The InChIKey is GMNGJFTZUMBUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-26-18-5-3-2-4-17(18)25-20(21(26)28)29-12-19(27)23-9-8-13-11-24-16-7-6-14(22)10-15(13)16/h2-7,10-11,24H,8-9,12H2,1H3,(H,23,27).
What are the key properties of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanylacetamide?
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanylacetamide has a molecular weight of 426.93 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanylacetamide is sourced from PubChem (CID 50780899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).