5-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,3-dimethyl-1H-indol-2-one

C24H31NO4S — CID 13084617

IUPAC5-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,3-dimethyl-1H-indol-2-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCCCOc2ccc3c(c2)C(C)(C)C(=O)N3)cc1
InChIInChI=1S/C24H31NO4S/c1-23(2,3)17-8-11-19(12-9-17)30(27,28)15-7-6-14-29-18-10-13-21-20(16-18)24(4,5)22(26)25-21/h8-13,16H,6-7,14-15H2,1-5H3,(H,25,26)
InChIKeyYDBWHGRCPPUCAK-UHFFFAOYSA-N
MW429.58 g/mol
LogP4.85
Rot. Bonds7

About 5-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,3-dimethyl-1H-indol-2-one

5-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,3-dimethyl-1H-indol-2-one (PubChem CID 13084617) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is 5-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,3-dimethyl-1H-indol-2-one
PubChem CID13084617
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC Name5-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,3-dimethyl-1H-indol-2-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCCCOc2ccc3c(c2)C(C)(C)C(=O)N3)cc1
InChIInChI=1S/C24H31NO4S/c1-23(2,3)17-8-11-19(12-9-17)30(27,28)15-7-6-14-29-18-10-13-21-20(16-18)24(4,5)22(26)25-21/h8-13,16H,6-7,14-15H2,1-5H3,(H,25,26)
InChIKeyYDBWHGRCPPUCAK-UHFFFAOYSA-N
XLogP4.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
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-(4-tert-butylphenyl)sulfonylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,3-dimethyl-1H-indol-2-one (CID 13084617) is 5-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,3-dimethyl-1H-indol-2-one is CC(C)(C)c1ccc(S(=O)(=O)CCCCOc2ccc3c(c2)C(C)(C)C(=O)N3)cc1.
What is the InChIKey of 5-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is YDBWHGRCPPUCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-23(2,3)17-8-11-19(12-9-17)30(27,28)15-7-6-14-29-18-10-13-21-20(16-18)24(4,5)22(26)25-21/h8-13,16H,6-7,14-15H2,1-5H3,(H,25,26).
What are the key properties of 5-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,3-dimethyl-1H-indol-2-one?
5-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 429.58 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 13084617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).