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

C20H23BN2O4S — CID 67200907

IUPAC1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-c]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cnccc32)cc1
InChIInChI=1S/C20H23BN2O4S/c1-14-6-8-15(9-7-14)28(24,25)23-13-17(16-12-22-11-10-18(16)23)21-26-19(2,3)20(4,5)27-21/h6-13H,1-5H3
InChIKeyMKKIBAFCCUGPQX-UHFFFAOYSA-N
MW398.29 g/mol
LogP2.88
Rot. Bonds3

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

1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-c]pyridine (PubChem CID 67200907) has the molecular formula C20H23BN2O4S and a molecular weight of 398.29 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-c]pyridine
PubChem CID67200907
Molecular FormulaC20H23BN2O4S
Molecular Weight398.29 g/mol
Exact Mass398.15
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-c]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cnccc32)cc1
InChIInChI=1S/C20H23BN2O4S/c1-14-6-8-15(9-7-14)28(24,25)23-13-17(16-12-22-11-10-18(16)23)21-26-19(2,3)20(4,5)27-21/h6-13H,1-5H3
InChIKeyMKKIBAFCCUGPQX-UHFFFAOYSA-N
XLogP2.88
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 52.88
H-Bond Donors ≤ 50
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 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-c]pyridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-c]pyridine (CID 67200907) is 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-c]pyridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-c]pyridine is Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cnccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-c]pyridine?
The InChIKey is MKKIBAFCCUGPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN2O4S/c1-14-6-8-15(9-7-14)28(24,25)23-13-17(16-12-22-11-10-18(16)23)21-26-19(2,3)20(4,5)27-21/h6-13H,1-5H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-c]pyridine?
1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-c]pyridine has a molecular weight of 398.29 g/mol, XLogP of 2.88, 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)pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 67200907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).