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

C20H22FNO3S — CID 13084651

IUPAC5-[4-(4-fluorophenyl)sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(OCCCCS(=O)c3ccc(F)cc3)cc21
InChIInChI=1S/C20H22FNO3S/c1-20(2)17-13-15(7-10-18(17)22-19(20)23)25-11-3-4-12-26(24)16-8-5-14(21)6-9-16/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,23)
InChIKeyYMHOUXAZZQADTJ-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.02
Rot. Bonds7

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

5-[4-(4-fluorophenyl)sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one (PubChem CID 13084651) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one
PubChem CID13084651
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name5-[4-(4-fluorophenyl)sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(OCCCCS(=O)c3ccc(F)cc3)cc21
InChIInChI=1S/C20H22FNO3S/c1-20(2)17-13-15(7-10-18(17)22-19(20)23)25-11-3-4-12-26(24)16-8-5-14(21)6-9-16/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,23)
InChIKeyYMHOUXAZZQADTJ-UHFFFAOYSA-N
XLogP4.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.02
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)sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[4-(4-fluorophenyl)sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one (CID 13084651) is 5-[4-(4-fluorophenyl)sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[4-(4-fluorophenyl)sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[4-(4-fluorophenyl)sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(OCCCCS(=O)c3ccc(F)cc3)cc21.
What is the InChIKey of 5-[4-(4-fluorophenyl)sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is YMHOUXAZZQADTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-20(2)17-13-15(7-10-18(17)22-19(20)23)25-11-3-4-12-26(24)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)sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one?
5-[4-(4-fluorophenyl)sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 375.47 g/mol, XLogP of 4.02, 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)sulfinylbutoxy]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 13084651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).