3-ethyl-1-[4-ethylsulfinyl-2-(3-fluoro-6-methyl-1H-indol-2-yl)phenyl]azetidine-3-carbonitrile

C23H24FN3OS — CID 176573804

IUPAC3-ethyl-1-[4-ethylsulfinyl-2-(3-fluoro-6-methyl-1H-indol-2-yl)phenyl]azetidine-3-carbonitrile
SMILESCCS(=O)c1ccc(N2CC(C#N)(CC)C2)c(-c2[nH]c3cc(C)ccc3c2F)c1
InChIInChI=1S/C23H24FN3OS/c1-4-23(12-25)13-27(14-23)20-9-7-16(29(28)5-2)11-18(20)22-21(24)17-8-6-15(3)10-19(17)26-22/h6-11,26H,4-5,13-14H2,1-3H3
InChIKeyIIGWUAPSNYEVPU-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.15
Rot. Bonds5

About 3-ethyl-1-[4-ethylsulfinyl-2-(3-fluoro-6-methyl-1H-indol-2-yl)phenyl]azetidine-3-carbonitrile

3-ethyl-1-[4-ethylsulfinyl-2-(3-fluoro-6-methyl-1H-indol-2-yl)phenyl]azetidine-3-carbonitrile (PubChem CID 176573804) has the molecular formula C23H24FN3OS and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-ethyl-1-[4-ethylsulfinyl-2-(3-fluoro-6-methyl-1H-indol-2-yl)phenyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name3-ethyl-1-[4-ethylsulfinyl-2-(3-fluoro-6-methyl-1H-indol-2-yl)phenyl]azetidine-3-carbonitrile
PubChem CID176573804
Molecular FormulaC23H24FN3OS
Molecular Weight409.53 g/mol
Exact Mass409.16
IUPAC Name3-ethyl-1-[4-ethylsulfinyl-2-(3-fluoro-6-methyl-1H-indol-2-yl)phenyl]azetidine-3-carbonitrile
SMILESCCS(=O)c1ccc(N2CC(C#N)(CC)C2)c(-c2[nH]c3cc(C)ccc3c2F)c1
InChIInChI=1S/C23H24FN3OS/c1-4-23(12-25)13-27(14-23)20-9-7-16(29(28)5-2)11-18(20)22-21(24)17-8-6-15(3)10-19(17)26-22/h6-11,26H,4-5,13-14H2,1-3H3
InChIKeyIIGWUAPSNYEVPU-UHFFFAOYSA-N
XLogP5.15
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[4-ethylsulfinyl-2-(3-fluoro-6-methyl-1H-indol-2-yl)phenyl]azetidine-3-carbonitrile?
The IUPAC name of 3-ethyl-1-[4-ethylsulfinyl-2-(3-fluoro-6-methyl-1H-indol-2-yl)phenyl]azetidine-3-carbonitrile (CID 176573804) is 3-ethyl-1-[4-ethylsulfinyl-2-(3-fluoro-6-methyl-1H-indol-2-yl)phenyl]azetidine-3-carbonitrile.
What is the SMILES notation for 3-ethyl-1-[4-ethylsulfinyl-2-(3-fluoro-6-methyl-1H-indol-2-yl)phenyl]azetidine-3-carbonitrile?
The canonical SMILES for 3-ethyl-1-[4-ethylsulfinyl-2-(3-fluoro-6-methyl-1H-indol-2-yl)phenyl]azetidine-3-carbonitrile is CCS(=O)c1ccc(N2CC(C#N)(CC)C2)c(-c2[nH]c3cc(C)ccc3c2F)c1.
What is the InChIKey of 3-ethyl-1-[4-ethylsulfinyl-2-(3-fluoro-6-methyl-1H-indol-2-yl)phenyl]azetidine-3-carbonitrile?
The InChIKey is IIGWUAPSNYEVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3OS/c1-4-23(12-25)13-27(14-23)20-9-7-16(29(28)5-2)11-18(20)22-21(24)17-8-6-15(3)10-19(17)26-22/h6-11,26H,4-5,13-14H2,1-3H3.
What are the key properties of 3-ethyl-1-[4-ethylsulfinyl-2-(3-fluoro-6-methyl-1H-indol-2-yl)phenyl]azetidine-3-carbonitrile?
3-ethyl-1-[4-ethylsulfinyl-2-(3-fluoro-6-methyl-1H-indol-2-yl)phenyl]azetidine-3-carbonitrile has a molecular weight of 409.53 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[4-ethylsulfinyl-2-(3-fluoro-6-methyl-1H-indol-2-yl)phenyl]azetidine-3-carbonitrile is sourced from PubChem (CID 176573804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).