1-acetyl-5-fluoro-3,3-dimethyl-2H-indole-6-sulfonyl chloride;1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)ethanone

C24H27ClF2N2O4S — CID 158942415

IUPAC1-acetyl-5-fluoro-3,3-dimethyl-2H-indole-6-sulfonyl chloride;1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)ethanone
SMILESCC(=O)N1CC(C)(C)c2cc(F)c(S(=O)(=O)Cl)cc21.CC(=O)N1CC(C)(C)c2cc(F)ccc21
InChIInChI=1S/C12H13ClFNO3S.C12H14FNO/c1-7(16)15-6-12(2,3)8-4-9(14)11(5-10(8)15)19(13,17)18;1-8(15)14-7-12(2,3)10-6-9(13)4-5-11(10)14/h4-5H,6H2,1-3H3;4-6H,7H2,1-3H3
InChIKeyJKKKZZOFUXBHIM-UHFFFAOYSA-N
MW513.01 g/mol
LogP4.87
Rot. Bonds1

About 1-acetyl-5-fluoro-3,3-dimethyl-2H-indole-6-sulfonyl chloride;1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)ethanone

1-acetyl-5-fluoro-3,3-dimethyl-2H-indole-6-sulfonyl chloride;1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)ethanone (PubChem CID 158942415) has the molecular formula C24H27ClF2N2O4S and a molecular weight of 513.01 g/mol. Its IUPAC name is 1-acetyl-5-fluoro-3,3-dimethyl-2H-indole-6-sulfonyl chloride;1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)ethanone.

Molecular Properties

Compound Name1-acetyl-5-fluoro-3,3-dimethyl-2H-indole-6-sulfonyl chloride;1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)ethanone
PubChem CID158942415
Molecular FormulaC24H27ClF2N2O4S
Molecular Weight513.01 g/mol
Exact Mass512.13
IUPAC Name1-acetyl-5-fluoro-3,3-dimethyl-2H-indole-6-sulfonyl chloride;1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)ethanone
SMILESCC(=O)N1CC(C)(C)c2cc(F)c(S(=O)(=O)Cl)cc21.CC(=O)N1CC(C)(C)c2cc(F)ccc21
InChIInChI=1S/C12H13ClFNO3S.C12H14FNO/c1-7(16)15-6-12(2,3)8-4-9(14)11(5-10(8)15)19(13,17)18;1-8(15)14-7-12(2,3)10-6-9(13)4-5-11(10)14/h4-5H,6H2,1-3H3;4-6H,7H2,1-3H3
InChIKeyJKKKZZOFUXBHIM-UHFFFAOYSA-N
XLogP4.87
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.01
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-acetyl-5-fluoro-3,3-dimethyl-2H-indole-6-sulfonyl chloride;1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-fluoro-3,3-dimethyl-2H-indole-6-sulfonyl chloride;1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)ethanone?
The IUPAC name of 1-acetyl-5-fluoro-3,3-dimethyl-2H-indole-6-sulfonyl chloride;1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)ethanone (CID 158942415) is 1-acetyl-5-fluoro-3,3-dimethyl-2H-indole-6-sulfonyl chloride;1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)ethanone.
What is the SMILES notation for 1-acetyl-5-fluoro-3,3-dimethyl-2H-indole-6-sulfonyl chloride;1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)ethanone?
The canonical SMILES for 1-acetyl-5-fluoro-3,3-dimethyl-2H-indole-6-sulfonyl chloride;1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)ethanone is CC(=O)N1CC(C)(C)c2cc(F)c(S(=O)(=O)Cl)cc21.CC(=O)N1CC(C)(C)c2cc(F)ccc21.
What is the InChIKey of 1-acetyl-5-fluoro-3,3-dimethyl-2H-indole-6-sulfonyl chloride;1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)ethanone?
The InChIKey is JKKKZZOFUXBHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3S.C12H14FNO/c1-7(16)15-6-12(2,3)8-4-9(14)11(5-10(8)15)19(13,17)18;1-8(15)14-7-12(2,3)10-6-9(13)4-5-11(10)14/h4-5H,6H2,1-3H3;4-6H,7H2,1-3H3.
What are the key properties of 1-acetyl-5-fluoro-3,3-dimethyl-2H-indole-6-sulfonyl chloride;1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)ethanone?
1-acetyl-5-fluoro-3,3-dimethyl-2H-indole-6-sulfonyl chloride;1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)ethanone has a molecular weight of 513.01 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-fluoro-3,3-dimethyl-2H-indole-6-sulfonyl chloride;1-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)ethanone is sourced from PubChem (CID 158942415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).