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

C20H21Cl2NO3S — CID 13084631

IUPAC5-[4-(3,5-dichloro-4-hydroxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(OCCCCSc3cc(Cl)c(O)c(Cl)c3)cc21
InChIInChI=1S/C20H21Cl2NO3S/c1-20(2)14-9-12(5-6-17(14)23-19(20)25)26-7-3-4-8-27-13-10-15(21)18(24)16(22)11-13/h5-6,9-11,24H,3-4,7-8H2,1-2H3,(H,23,25)
InChIKeyCUQPHLNMXBFDMY-UHFFFAOYSA-N
MW426.37 g/mol
LogP5.88
Rot. Bonds7

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

5-[4-(3,5-dichloro-4-hydroxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one (PubChem CID 13084631) has the molecular formula C20H21Cl2NO3S and a molecular weight of 426.37 g/mol. Its IUPAC name is 5-[4-(3,5-dichloro-4-hydroxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[4-(3,5-dichloro-4-hydroxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
PubChem CID13084631
Molecular FormulaC20H21Cl2NO3S
Molecular Weight426.37 g/mol
Exact Mass425.06
IUPAC Name5-[4-(3,5-dichloro-4-hydroxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(OCCCCSc3cc(Cl)c(O)c(Cl)c3)cc21
InChIInChI=1S/C20H21Cl2NO3S/c1-20(2)14-9-12(5-6-17(14)23-19(20)25)26-7-3-4-8-27-13-10-15(21)18(24)16(22)11-13/h5-6,9-11,24H,3-4,7-8H2,1-2H3,(H,23,25)
InChIKeyCUQPHLNMXBFDMY-UHFFFAOYSA-N
XLogP5.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.37
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,5-dichloro-4-hydroxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[4-(3,5-dichloro-4-hydroxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one (CID 13084631) is 5-[4-(3,5-dichloro-4-hydroxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[4-(3,5-dichloro-4-hydroxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[4-(3,5-dichloro-4-hydroxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(OCCCCSc3cc(Cl)c(O)c(Cl)c3)cc21.
What is the InChIKey of 5-[4-(3,5-dichloro-4-hydroxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is CUQPHLNMXBFDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO3S/c1-20(2)14-9-12(5-6-17(14)23-19(20)25)26-7-3-4-8-27-13-10-15(21)18(24)16(22)11-13/h5-6,9-11,24H,3-4,7-8H2,1-2H3,(H,23,25).
What are the key properties of 5-[4-(3,5-dichloro-4-hydroxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one?
5-[4-(3,5-dichloro-4-hydroxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 426.37 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,5-dichloro-4-hydroxyphenyl)sulfanylbutoxy]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 13084631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).