1-(1-benzylindol-3-yl)-4-ethylsulfinylpentan-3-one

C22H25NO2S — CID 71397780

IUPAC1-(1-benzylindol-3-yl)-4-ethylsulfinylpentan-3-one
SMILESCCS(=O)C(C)C(=O)CCc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C22H25NO2S/c1-3-26(25)17(2)22(24)14-13-19-16-23(15-18-9-5-4-6-10-18)21-12-8-7-11-20(19)21/h4-12,16-17H,3,13-15H2,1-2H3
InChIKeyZGXYMZAUIZKIGJ-UHFFFAOYSA-N
MW367.51 g/mol
LogP4.35
Rot. Bonds8

About 1-(1-benzylindol-3-yl)-4-ethylsulfinylpentan-3-one

1-(1-benzylindol-3-yl)-4-ethylsulfinylpentan-3-one (PubChem CID 71397780) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is 1-(1-benzylindol-3-yl)-4-ethylsulfinylpentan-3-one.

Molecular Properties

Compound Name1-(1-benzylindol-3-yl)-4-ethylsulfinylpentan-3-one
PubChem CID71397780
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Name1-(1-benzylindol-3-yl)-4-ethylsulfinylpentan-3-one
SMILESCCS(=O)C(C)C(=O)CCc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C22H25NO2S/c1-3-26(25)17(2)22(24)14-13-19-16-23(15-18-9-5-4-6-10-18)21-12-8-7-11-20(19)21/h4-12,16-17H,3,13-15H2,1-2H3
InChIKeyZGXYMZAUIZKIGJ-UHFFFAOYSA-N
XLogP4.35
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylindol-3-yl)-4-ethylsulfinylpentan-3-one?
The IUPAC name of 1-(1-benzylindol-3-yl)-4-ethylsulfinylpentan-3-one (CID 71397780) is 1-(1-benzylindol-3-yl)-4-ethylsulfinylpentan-3-one.
What is the SMILES notation for 1-(1-benzylindol-3-yl)-4-ethylsulfinylpentan-3-one?
The canonical SMILES for 1-(1-benzylindol-3-yl)-4-ethylsulfinylpentan-3-one is CCS(=O)C(C)C(=O)CCc1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-(1-benzylindol-3-yl)-4-ethylsulfinylpentan-3-one?
The InChIKey is ZGXYMZAUIZKIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2S/c1-3-26(25)17(2)22(24)14-13-19-16-23(15-18-9-5-4-6-10-18)21-12-8-7-11-20(19)21/h4-12,16-17H,3,13-15H2,1-2H3.
What are the key properties of 1-(1-benzylindol-3-yl)-4-ethylsulfinylpentan-3-one?
1-(1-benzylindol-3-yl)-4-ethylsulfinylpentan-3-one has a molecular weight of 367.51 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylindol-3-yl)-4-ethylsulfinylpentan-3-one is sourced from PubChem (CID 71397780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).