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

C20H22FNO2S — CID 13084650

IUPAC5-[4-(4-fluorophenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(OCCCCSc3ccc(F)cc3)cc21
InChIInChI=1S/C20H22FNO2S/c1-20(2)17-13-15(7-10-18(17)22-19(20)23)24-11-3-4-12-25-16-8-5-14(21)6-9-16/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,23)
InChIKeyQGCVEMNPEMFOPB-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.01
Rot. Bonds7

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

5-[4-(4-fluorophenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one (PubChem CID 13084650) has the molecular formula C20H22FNO2S and a molecular weight of 359.47 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
PubChem CID13084650
Molecular FormulaC20H22FNO2S
Molecular Weight359.47 g/mol
Exact Mass359.14
IUPAC Name5-[4-(4-fluorophenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(OCCCCSc3ccc(F)cc3)cc21
InChIInChI=1S/C20H22FNO2S/c1-20(2)17-13-15(7-10-18(17)22-19(20)23)24-11-3-4-12-25-16-8-5-14(21)6-9-16/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,23)
InChIKeyQGCVEMNPEMFOPB-UHFFFAOYSA-N
XLogP5.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.01
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-fluorophenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[4-(4-fluorophenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one (CID 13084650) is 5-[4-(4-fluorophenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[4-(4-fluorophenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[4-(4-fluorophenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(OCCCCSc3ccc(F)cc3)cc21.
What is the InChIKey of 5-[4-(4-fluorophenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is QGCVEMNPEMFOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2S/c1-20(2)17-13-15(7-10-18(17)22-19(20)23)24-11-3-4-12-25-16-8-5-14(21)6-9-16/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,23).
What are the key properties of 5-[4-(4-fluorophenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one?
5-[4-(4-fluorophenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 359.47 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 13084650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).