1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile

C22H23BN2O4S — CID 123933161

IUPAC1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccc(C#N)c32)cc1
InChIInChI=1S/C22H23BN2O4S/c1-15-9-11-17(12-10-15)30(26,27)25-14-19(18-8-6-7-16(13-24)20(18)25)23-28-21(2,3)22(4,5)29-23/h6-12,14H,1-5H3
InChIKeyCQXSOGNPLHEIHH-UHFFFAOYSA-N
MW422.32 g/mol
LogP3.36
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile

1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile (PubChem CID 123933161) has the molecular formula C22H23BN2O4S and a molecular weight of 422.32 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile
PubChem CID123933161
Molecular FormulaC22H23BN2O4S
Molecular Weight422.32 g/mol
Exact Mass422.15
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccc(C#N)c32)cc1
InChIInChI=1S/C22H23BN2O4S/c1-15-9-11-17(12-10-15)30(26,27)25-14-19(18-8-6-7-16(13-24)20(18)25)23-28-21(2,3)22(4,5)29-23/h6-12,14H,1-5H3
InChIKeyCQXSOGNPLHEIHH-UHFFFAOYSA-N
XLogP3.36
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.36
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

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CID 9927441
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CID 10202995
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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile (CID 123933161) is 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile is Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccc(C#N)c32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile?
The InChIKey is CQXSOGNPLHEIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BN2O4S/c1-15-9-11-17(12-10-15)30(26,27)25-14-19(18-8-6-7-16(13-24)20(18)25)23-28-21(2,3)22(4,5)29-23/h6-12,14H,1-5H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile?
1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile has a molecular weight of 422.32 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile is sourced from PubChem (CID 123933161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).