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

C21H25BN2O5S — CID 123135650

IUPAC7-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine
SMILESCOc1ccnc2c(B3OC(C)(C)C(C)(C)O3)cn(S(=O)(=O)c3ccc(C)cc3)c12
InChIInChI=1S/C21H25BN2O5S/c1-14-7-9-15(10-8-14)30(25,26)24-13-16(18-19(24)17(27-6)11-12-23-18)22-28-20(2,3)21(4,5)29-22/h7-13H,1-6H3
InChIKeyZIRDHLLRQMBQKC-UHFFFAOYSA-N
MW428.32 g/mol
LogP2.89
Rot. Bonds4

About 7-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine

7-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine (PubChem CID 123135650) has the molecular formula C21H25BN2O5S and a molecular weight of 428.32 g/mol. Its IUPAC name is 7-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name7-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine
PubChem CID123135650
Molecular FormulaC21H25BN2O5S
Molecular Weight428.32 g/mol
Exact Mass428.16
IUPAC Name7-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine
SMILESCOc1ccnc2c(B3OC(C)(C)C(C)(C)O3)cn(S(=O)(=O)c3ccc(C)cc3)c12
InChIInChI=1S/C21H25BN2O5S/c1-14-7-9-15(10-8-14)30(25,26)24-13-16(18-19(24)17(27-6)11-12-23-18)22-28-20(2,3)21(4,5)29-22/h7-13H,1-6H3
InChIKeyZIRDHLLRQMBQKC-UHFFFAOYSA-N
XLogP2.89
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
7-isocyano-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 166042030
6-fluoro-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 151947464
3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole;methane;1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 163842628
2-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 123156987
2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine
CID 11595914
(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate
CID 177498191
1-(4-methylphenyl)sulfonyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydroindole
CID 171650218

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 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) is 7-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 7-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 7-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine is COc1ccnc2c(B3OC(C)(C)C(C)(C)O3)cn(S(=O)(=O)c3ccc(C)cc3)c12.
What is the InChIKey of 7-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine?
The InChIKey is ZIRDHLLRQMBQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN2O5S/c1-14-7-9-15(10-8-14)30(25,26)24-13-16(18-19(24)17(27-6)11-12-23-18)22-28-20(2,3)21(4,5)29-22/h7-13H,1-6H3.
What are the key properties of 7-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine?
7-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 428.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 123135650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).