1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydroindole

C21H26BNO4S — CID 171650218

IUPAC1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydroindole
SMILESCc1ccc(S(=O)(=O)n2ccc3c2C=C(B2OC(C)(C)C(C)(C)O2)CC3)cc1
InChIInChI=1S/C21H26BNO4S/c1-15-6-10-18(11-7-15)28(24,25)23-13-12-16-8-9-17(14-19(16)23)22-26-20(2,3)21(4,5)27-22/h6-7,10-14H,8-9H2,1-5H3
InChIKeyIINIQCPZOJKRGP-UHFFFAOYSA-N
MW399.32 g/mol
LogP3.99
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydroindole

1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydroindole (PubChem CID 171650218) has the molecular formula C21H26BNO4S and a molecular weight of 399.32 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydroindole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydroindole
PubChem CID171650218
Molecular FormulaC21H26BNO4S
Molecular Weight399.32 g/mol
Exact Mass399.17
IUPAC Name1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydroindole
SMILESCc1ccc(S(=O)(=O)n2ccc3c2C=C(B2OC(C)(C)C(C)(C)O2)CC3)cc1
InChIInChI=1S/C21H26BNO4S/c1-15-6-10-18(11-7-15)28(24,25)23-13-12-16-8-9-17(14-19(16)23)22-26-20(2,3)21(4,5)27-22/h6-7,10-14H,8-9H2,1-5H3
InChIKeyIINIQCPZOJKRGP-UHFFFAOYSA-N
XLogP3.99
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 151947464
7-isocyano-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 166042030
6-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-7-one
CID 86721062
4-methylbenzenesulfonic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 91825790
1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile
CID 123933161
1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-c]pyridine
CID 67200907
7-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine
CID 123135650
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520
5-fluoro-4-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyrrolo[2,3-b]pyridine
CID 70821997
1-(4-methylphenyl)sulfonyl-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 123135452
5-methyl-1-(4-methylphenyl)sulfonylspiro[4,5,6,8-tetrahydropyrrolo[2,3-b]azepine-7,1'-cyclopropane]
CID 155050594
(6R)-6-(difluoromethyl)-6-methoxy-1-(4-methylphenyl)sulfonyl-5,7-dihydro-4H-indole
CID 177334257

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydroindole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydroindole (CID 171650218) is 1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydroindole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydroindole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydroindole is Cc1ccc(S(=O)(=O)n2ccc3c2C=C(B2OC(C)(C)C(C)(C)O2)CC3)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydroindole?
The InChIKey is IINIQCPZOJKRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BNO4S/c1-15-6-10-18(11-7-15)28(24,25)23-13-12-16-8-9-17(14-19(16)23)22-26-20(2,3)21(4,5)27-22/h6-7,10-14H,8-9H2,1-5H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydroindole?
1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydroindole has a molecular weight of 399.32 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydroindole is sourced from PubChem (CID 171650218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).