1-[2-(fluoromethyl)but-2-enyl]-3-(2-methylprop-2-enylsulfonyl)indole

C17H20FNO2S — CID 123250076

IUPAC1-[2-(fluoromethyl)but-2-enyl]-3-(2-methylprop-2-enylsulfonyl)indole
SMILESC=C(C)CS(=O)(=O)c1cn(CC(=CC)CF)c2ccccc12
InChIInChI=1S/C17H20FNO2S/c1-4-14(9-18)10-19-11-17(22(20,21)12-13(2)3)15-7-5-6-8-16(15)19/h4-8,11H,2,9-10,12H2,1,3H3
InChIKeyYRTYKGYBNAFVNY-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.91
Rot. Bonds6

About 1-[2-(fluoromethyl)but-2-enyl]-3-(2-methylprop-2-enylsulfonyl)indole

1-[2-(fluoromethyl)but-2-enyl]-3-(2-methylprop-2-enylsulfonyl)indole (PubChem CID 123250076) has the molecular formula C17H20FNO2S and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[2-(fluoromethyl)but-2-enyl]-3-(2-methylprop-2-enylsulfonyl)indole.

Molecular Properties

Compound Name1-[2-(fluoromethyl)but-2-enyl]-3-(2-methylprop-2-enylsulfonyl)indole
PubChem CID123250076
Molecular FormulaC17H20FNO2S
Molecular Weight321.42 g/mol
Exact Mass321.12
IUPAC Name1-[2-(fluoromethyl)but-2-enyl]-3-(2-methylprop-2-enylsulfonyl)indole
SMILESC=C(C)CS(=O)(=O)c1cn(CC(=CC)CF)c2ccccc12
InChIInChI=1S/C17H20FNO2S/c1-4-14(9-18)10-19-11-17(22(20,21)12-13(2)3)15-7-5-6-8-16(15)19/h4-8,11H,2,9-10,12H2,1,3H3
InChIKeyYRTYKGYBNAFVNY-UHFFFAOYSA-N
XLogP3.91
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(fluoromethyl)but-2-enyl]-3-(2-methylprop-2-enylsulfonyl)indole?
The IUPAC name of 1-[2-(fluoromethyl)but-2-enyl]-3-(2-methylprop-2-enylsulfonyl)indole (CID 123250076) is 1-[2-(fluoromethyl)but-2-enyl]-3-(2-methylprop-2-enylsulfonyl)indole.
What is the SMILES notation for 1-[2-(fluoromethyl)but-2-enyl]-3-(2-methylprop-2-enylsulfonyl)indole?
The canonical SMILES for 1-[2-(fluoromethyl)but-2-enyl]-3-(2-methylprop-2-enylsulfonyl)indole is C=C(C)CS(=O)(=O)c1cn(CC(=CC)CF)c2ccccc12.
What is the InChIKey of 1-[2-(fluoromethyl)but-2-enyl]-3-(2-methylprop-2-enylsulfonyl)indole?
The InChIKey is YRTYKGYBNAFVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2S/c1-4-14(9-18)10-19-11-17(22(20,21)12-13(2)3)15-7-5-6-8-16(15)19/h4-8,11H,2,9-10,12H2,1,3H3.
What are the key properties of 1-[2-(fluoromethyl)but-2-enyl]-3-(2-methylprop-2-enylsulfonyl)indole?
1-[2-(fluoromethyl)but-2-enyl]-3-(2-methylprop-2-enylsulfonyl)indole has a molecular weight of 321.42 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(fluoromethyl)but-2-enyl]-3-(2-methylprop-2-enylsulfonyl)indole is sourced from PubChem (CID 123250076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).