[2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate

C22H16ClNO3S — CID 4298323

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
SMILESO=C(CSc1cccc2cccc(Cl)c12)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H16ClNO3S/c23-17-8-3-5-14-6-4-10-20(22(14)17)28-13-21(26)27-12-19(25)16-11-24-18-9-2-1-7-15(16)18/h1-11,24H,12-13H2
InChIKeyPFAVNPOHQIXMMO-UHFFFAOYSA-N
MW409.89 g/mol
LogP5.49
Rot. Bonds6

About [2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate

[2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate (PubChem CID 4298323) has the molecular formula C22H16ClNO3S and a molecular weight of 409.89 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
PubChem CID4298323
Molecular FormulaC22H16ClNO3S
Molecular Weight409.89 g/mol
Exact Mass409.05
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
SMILESO=C(CSc1cccc2cccc(Cl)c12)OCC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H16ClNO3S/c23-17-8-3-5-14-6-4-10-20(22(14)17)28-13-21(26)27-12-19(25)16-11-24-18-9-2-1-7-15(16)18/h1-11,24H,12-13H2
InChIKeyPFAVNPOHQIXMMO-UHFFFAOYSA-N
XLogP5.49
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.89
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate
CID 3362624
[2-(1H-indol-3-yl)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 2122419
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 7701826
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 4009249
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 23740202
ethyl 5-[2-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3379496
[2-(1H-indol-3-yl)-2-oxoethyl] 2-methoxyacetate
CID 7775914
[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
CID 4687931
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2645169
[2-(cyclopropylamino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 3508705
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 17476685
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 3496931

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate (CID 4298323) is [2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate is O=C(CSc1cccc2cccc(Cl)c12)OCC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The InChIKey is PFAVNPOHQIXMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO3S/c23-17-8-3-5-14-6-4-10-20(22(14)17)28-13-21(26)27-12-19(25)16-11-24-18-9-2-1-7-15(16)18/h1-11,24H,12-13H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate has a molecular weight of 409.89 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate is sourced from PubChem (CID 4298323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).