3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C28H28BN3O4S — CID 59700011

IUPAC3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1
InChIInChI=1S/C28H28BN3O4S/c1-18-6-9-22(10-7-18)37(33,34)32-17-24(19-8-11-25-20(14-19)12-13-30-25)23-15-21(16-31-26(23)32)29-35-27(2,3)28(4,5)36-29/h6-17,30H,1-5H3
InChIKeyQMXWBLWUJGQEFM-UHFFFAOYSA-N
MW513.43 g/mol
LogP5.03
Rot. Bonds4

About 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 59700011) has the molecular formula C28H28BN3O4S and a molecular weight of 513.43 g/mol. Its IUPAC name is 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID59700011
Molecular FormulaC28H28BN3O4S
Molecular Weight513.43 g/mol
Exact Mass513.19
IUPAC Name3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1
InChIInChI=1S/C28H28BN3O4S/c1-18-6-9-22(10-7-18)37(33,34)32-17-24(19-8-11-25-20(14-19)12-13-30-25)23-15-21(16-31-26(23)32)29-35-27(2,3)28(4,5)36-29/h6-17,30H,1-5H3
InChIKeyQMXWBLWUJGQEFM-UHFFFAOYSA-N
XLogP5.03
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 59700011) is 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3ccc4[nH]ccc4c3)c3cc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1.
What is the InChIKey of 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is QMXWBLWUJGQEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BN3O4S/c1-18-6-9-22(10-7-18)37(33,34)32-17-24(19-8-11-25-20(14-19)12-13-30-25)23-15-21(16-31-26(23)32)29-35-27(2,3)28(4,5)36-29/h6-17,30H,1-5H3.
What are the key properties of 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 513.43 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59700011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).