2-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one

C19H20N2O4S — CID 123123586

IUPAC2-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
SMILESCCCOc1c[nH]c(CS(=O)CC(=O)c2c[nH]c3ccccc23)cc1=O
InChIInChI=1S/C19H20N2O4S/c1-2-7-25-19-10-20-13(8-17(19)22)11-26(24)12-18(23)15-9-21-16-6-4-3-5-14(15)16/h3-6,8-10,21H,2,7,11-12H2,1H3,(H,20,22)
InChIKeyWCUQNQQHQYNVSD-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.78
Rot. Bonds8

About 2-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one

2-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one (PubChem CID 123123586) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
PubChem CID123123586
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name2-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
SMILESCCCOc1c[nH]c(CS(=O)CC(=O)c2c[nH]c3ccccc23)cc1=O
InChIInChI=1S/C19H20N2O4S/c1-2-7-25-19-10-20-13(8-17(19)22)11-26(24)12-18(23)15-9-21-16-6-4-3-5-14(15)16/h3-6,8-10,21H,2,7,11-12H2,1H3,(H,20,22)
InChIKeyWCUQNQQHQYNVSD-UHFFFAOYSA-N
XLogP2.78
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123574
2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123579
N-butyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123472
2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one
CID 123115968
ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate
CID 123109216
2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 123123391
2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123104840
methyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-2-phenylacetate
CID 123123605
propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
CID 123123498
4-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123107005
1-(1H-indol-3-yl)-3-methoxypropan-1-one
CID 163900089
[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
CID 4687931

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one?
The IUPAC name of 2-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one (CID 123123586) is 2-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one.
What is the SMILES notation for 2-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one?
The canonical SMILES for 2-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one is CCCOc1c[nH]c(CS(=O)CC(=O)c2c[nH]c3ccccc23)cc1=O.
What is the InChIKey of 2-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one?
The InChIKey is WCUQNQQHQYNVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-2-7-25-19-10-20-13(8-17(19)22)11-26(24)12-18(23)15-9-21-16-6-4-3-5-14(15)16/h3-6,8-10,21H,2,7,11-12H2,1H3,(H,20,22).
What are the key properties of 2-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one?
2-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one has a molecular weight of 372.45 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one is sourced from PubChem (CID 123123586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).