5-[4-[4-(2-fluorophenyl)phenyl]sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one

C26H26FNO3S — CID 13084613

IUPAC5-[4-[4-(2-fluorophenyl)phenyl]sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(OCCCCS(=O)c3ccc(-c4ccccc4F)cc3)cc21
InChIInChI=1S/C26H26FNO3S/c1-26(2)22-17-19(11-14-24(22)28-25(26)29)31-15-5-6-16-32(30)20-12-9-18(10-13-20)21-7-3-4-8-23(21)27/h3-4,7-14,17H,5-6,15-16H2,1-2H3,(H,28,29)
InChIKeyAIARJSJJWWVEAV-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.69
Rot. Bonds8

About 5-[4-[4-(2-fluorophenyl)phenyl]sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one

5-[4-[4-(2-fluorophenyl)phenyl]sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one (PubChem CID 13084613) has the molecular formula C26H26FNO3S and a molecular weight of 451.56 g/mol. Its IUPAC name is 5-[4-[4-(2-fluorophenyl)phenyl]sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[4-[4-(2-fluorophenyl)phenyl]sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one
PubChem CID13084613
Molecular FormulaC26H26FNO3S
Molecular Weight451.56 g/mol
Exact Mass451.16
IUPAC Name5-[4-[4-(2-fluorophenyl)phenyl]sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(OCCCCS(=O)c3ccc(-c4ccccc4F)cc3)cc21
InChIInChI=1S/C26H26FNO3S/c1-26(2)22-17-19(11-14-24(22)28-25(26)29)31-15-5-6-16-32(30)20-12-9-18(10-13-20)21-7-3-4-8-23(21)27/h3-4,7-14,17H,5-6,15-16H2,1-2H3,(H,28,29)
InChIKeyAIARJSJJWWVEAV-UHFFFAOYSA-N
XLogP5.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-fluorophenyl)phenyl]sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[4-[4-(2-fluorophenyl)phenyl]sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one (CID 13084613) is 5-[4-[4-(2-fluorophenyl)phenyl]sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[4-[4-(2-fluorophenyl)phenyl]sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[4-[4-(2-fluorophenyl)phenyl]sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(OCCCCS(=O)c3ccc(-c4ccccc4F)cc3)cc21.
What is the InChIKey of 5-[4-[4-(2-fluorophenyl)phenyl]sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is AIARJSJJWWVEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO3S/c1-26(2)22-17-19(11-14-24(22)28-25(26)29)31-15-5-6-16-32(30)20-12-9-18(10-13-20)21-7-3-4-8-23(21)27/h3-4,7-14,17H,5-6,15-16H2,1-2H3,(H,28,29).
What are the key properties of 5-[4-[4-(2-fluorophenyl)phenyl]sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one?
5-[4-[4-(2-fluorophenyl)phenyl]sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 451.56 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-fluorophenyl)phenyl]sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 13084613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).