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

C26H26FNO2S — CID 13084612

IUPAC5-[4-[4-(2-fluorophenyl)phenyl]sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(OCCCCSc3ccc(-c4ccccc4F)cc3)cc21
InChIInChI=1S/C26H26FNO2S/c1-26(2)22-17-19(11-14-24(22)28-25(26)29)30-15-5-6-16-31-20-12-9-18(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)
InChIKeyGWWPCVBFGRECST-UHFFFAOYSA-N
MW435.56 g/mol
LogP6.67
Rot. Bonds8

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

5-[4-[4-(2-fluorophenyl)phenyl]sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one (PubChem CID 13084612) has the molecular formula C26H26FNO2S and a molecular weight of 435.56 g/mol. Its IUPAC name is 5-[4-[4-(2-fluorophenyl)phenyl]sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[4-[4-(2-fluorophenyl)phenyl]sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
PubChem CID13084612
Molecular FormulaC26H26FNO2S
Molecular Weight435.56 g/mol
Exact Mass435.17
IUPAC Name5-[4-[4-(2-fluorophenyl)phenyl]sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(OCCCCSc3ccc(-c4ccccc4F)cc3)cc21
InChIInChI=1S/C26H26FNO2S/c1-26(2)22-17-19(11-14-24(22)28-25(26)29)30-15-5-6-16-31-20-12-9-18(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)
InChIKeyGWWPCVBFGRECST-UHFFFAOYSA-N
XLogP6.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 56.67
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]sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[4-[4-(2-fluorophenyl)phenyl]sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one (CID 13084612) is 5-[4-[4-(2-fluorophenyl)phenyl]sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[4-[4-(2-fluorophenyl)phenyl]sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[4-[4-(2-fluorophenyl)phenyl]sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(OCCCCSc3ccc(-c4ccccc4F)cc3)cc21.
What is the InChIKey of 5-[4-[4-(2-fluorophenyl)phenyl]sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is GWWPCVBFGRECST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO2S/c1-26(2)22-17-19(11-14-24(22)28-25(26)29)30-15-5-6-16-31-20-12-9-18(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]sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one?
5-[4-[4-(2-fluorophenyl)phenyl]sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 435.56 g/mol, XLogP of 6.67, 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]sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 13084612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).