1-[1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindazole

C23H31BN2O4S — CID 141448910

IUPAC1-[1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindazole
SMILESCC(C)C1=CC(C)(S(=O)(=O)n2ncc3ccccc32)CC=C1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H31BN2O4S/c1-16(2)18-14-23(7,13-12-19(18)24-29-21(3,4)22(5,6)30-24)31(27,28)26-20-11-9-8-10-17(20)15-25-26/h8-12,14-16H,13H2,1-7H3
InChIKeyHWYHLPSQIZUDAK-UHFFFAOYSA-N
MW442.39 g/mol
LogP4.52
Rot. Bonds4

About 1-[1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindazole

1-[1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindazole (PubChem CID 141448910) has the molecular formula C23H31BN2O4S and a molecular weight of 442.39 g/mol. Its IUPAC name is 1-[1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindazole.

Molecular Properties

Compound Name1-[1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindazole
PubChem CID141448910
Molecular FormulaC23H31BN2O4S
Molecular Weight442.39 g/mol
Exact Mass442.21
IUPAC Name1-[1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindazole
SMILESCC(C)C1=CC(C)(S(=O)(=O)n2ncc3ccccc32)CC=C1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H31BN2O4S/c1-16(2)18-14-23(7,13-12-19(18)24-29-21(3,4)22(5,6)30-24)31(27,28)26-20-11-9-8-10-17(20)15-25-26/h8-12,14-16H,13H2,1-7H3
InChIKeyHWYHLPSQIZUDAK-UHFFFAOYSA-N
XLogP4.52
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 151921890
1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-one
CID 151019883
1-(4-bromo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylindole
CID 141436460
1-ethynylindazole
CID 118207133
4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane
CID 127262602
1-[(2R)-3-chloro-2-methylpropyl]indazole
CID 118871643
7-benzylsulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine
CID 162353224
1-propan-2-yloxyindazole
CID 141134934
1-(1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 171466617
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline
CID 140781931
3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine
CID 157041443
1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 156682211

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindazole?
The IUPAC name of 1-[1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindazole (CID 141448910) is 1-[1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindazole.
What is the SMILES notation for 1-[1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindazole?
The canonical SMILES for 1-[1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindazole is CC(C)C1=CC(C)(S(=O)(=O)n2ncc3ccccc32)CC=C1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-[1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindazole?
The InChIKey is HWYHLPSQIZUDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BN2O4S/c1-16(2)18-14-23(7,13-12-19(18)24-29-21(3,4)22(5,6)30-24)31(27,28)26-20-11-9-8-10-17(20)15-25-26/h8-12,14-16H,13H2,1-7H3.
What are the key properties of 1-[1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindazole?
1-[1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindazole has a molecular weight of 442.39 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]sulfonylindazole is sourced from PubChem (CID 141448910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).