5-methyl-1-(4-methylphenyl)sulfonyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,3-dihydroindole

C23H30BNO4S — CID 122216135

IUPAC5-methyl-1-(4-methylphenyl)sulfonyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,3-dihydroindole
SMILESCc1ccc(S(=O)(=O)N2c3ccc(C)cc3CC2CB2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C23H30BNO4S/c1-16-7-10-20(11-8-16)30(26,27)25-19(14-18-13-17(2)9-12-21(18)25)15-24-28-22(3,4)23(5,6)29-24/h7-13,19H,14-15H2,1-6H3
InChIKeyROXFIGCWPBZFTA-UHFFFAOYSA-N
MW427.38 g/mol
LogP4.52
Rot. Bonds4

About 5-methyl-1-(4-methylphenyl)sulfonyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,3-dihydroindole

5-methyl-1-(4-methylphenyl)sulfonyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,3-dihydroindole (PubChem CID 122216135) has the molecular formula C23H30BNO4S and a molecular weight of 427.38 g/mol. Its IUPAC name is 5-methyl-1-(4-methylphenyl)sulfonyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,3-dihydroindole.

Molecular Properties

Compound Name5-methyl-1-(4-methylphenyl)sulfonyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,3-dihydroindole
PubChem CID122216135
Molecular FormulaC23H30BNO4S
Molecular Weight427.38 g/mol
Exact Mass427.20
IUPAC Name5-methyl-1-(4-methylphenyl)sulfonyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,3-dihydroindole
SMILESCc1ccc(S(=O)(=O)N2c3ccc(C)cc3CC2CB2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C23H30BNO4S/c1-16-7-10-20(11-8-16)30(26,27)25-19(14-18-13-17(2)9-12-21(18)25)15-24-28-22(3,4)23(5,6)29-24/h7-13,19H,14-15H2,1-6H3
InChIKeyROXFIGCWPBZFTA-UHFFFAOYSA-N
XLogP4.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol
CID 139227850
2-(4-methylphenyl)sulfonyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-azaspiro[4.5]decane
CID 122216127
5-fluoro-2-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 86231559
(2R)-2-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-sulfonamide
CID 1253684
(2S)-N-benzyl-2-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-sulfonamide
CID 1269756
(2R)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 903484
5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
CID 178201418
5-methyl-1-(4-methylphenyl)sulfonyl-3H-indol-2-one
CID 71697522
4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 86016527
5-bromo-1-(4-chlorophenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 133239520
5-bromo-1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 133239524
1-(2,5-dimethylphenyl)sulfonyl-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 24556091

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-methylphenyl)sulfonyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,3-dihydroindole?
The IUPAC name of 5-methyl-1-(4-methylphenyl)sulfonyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,3-dihydroindole (CID 122216135) is 5-methyl-1-(4-methylphenyl)sulfonyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,3-dihydroindole.
What is the SMILES notation for 5-methyl-1-(4-methylphenyl)sulfonyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,3-dihydroindole?
The canonical SMILES for 5-methyl-1-(4-methylphenyl)sulfonyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,3-dihydroindole is Cc1ccc(S(=O)(=O)N2c3ccc(C)cc3CC2CB2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 5-methyl-1-(4-methylphenyl)sulfonyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,3-dihydroindole?
The InChIKey is ROXFIGCWPBZFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BNO4S/c1-16-7-10-20(11-8-16)30(26,27)25-19(14-18-13-17(2)9-12-21(18)25)15-24-28-22(3,4)23(5,6)29-24/h7-13,19H,14-15H2,1-6H3.
What are the key properties of 5-methyl-1-(4-methylphenyl)sulfonyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,3-dihydroindole?
5-methyl-1-(4-methylphenyl)sulfonyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,3-dihydroindole has a molecular weight of 427.38 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-methylphenyl)sulfonyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,3-dihydroindole is sourced from PubChem (CID 122216135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).