1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde

C20H21BN2O5S — CID 46236899

IUPAC1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde
SMILESCC1(C)OB(c2ccnc3c2cc(C=O)n3S(=O)(=O)c2ccccc2)OC1(C)C
InChIInChI=1S/C20H21BN2O5S/c1-19(2)20(3,4)28-21(27-19)17-10-11-22-18-16(17)12-14(13-24)23(18)29(25,26)15-8-6-5-7-9-15/h5-13H,1-4H3
InChIKeyOTATUWFXLPFQPG-UHFFFAOYSA-N
MW412.28 g/mol
LogP2.38
Rot. Bonds4

About 1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde

1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde (PubChem CID 46236899) has the molecular formula C20H21BN2O5S and a molecular weight of 412.28 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde
PubChem CID46236899
Molecular FormulaC20H21BN2O5S
Molecular Weight412.28 g/mol
Exact Mass412.13
IUPAC Name1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde
SMILESCC1(C)OB(c2ccnc3c2cc(C=O)n3S(=O)(=O)c2ccccc2)OC1(C)C
InChIInChI=1S/C20H21BN2O5S/c1-19(2)20(3,4)28-21(27-19)17-10-11-22-18-16(17)12-14(13-24)23(18)29(25,26)15-8-6-5-7-9-15/h5-13H,1-4H3
InChIKeyOTATUWFXLPFQPG-UHFFFAOYSA-N
XLogP2.38
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde?
The IUPAC name of 1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde (CID 46236899) is 1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde?
The canonical SMILES for 1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde is CC1(C)OB(c2ccnc3c2cc(C=O)n3S(=O)(=O)c2ccccc2)OC1(C)C.
What is the InChIKey of 1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde?
The InChIKey is OTATUWFXLPFQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BN2O5S/c1-19(2)20(3,4)28-21(27-19)17-10-11-22-18-16(17)12-14(13-24)23(18)29(25,26)15-8-6-5-7-9-15/h5-13H,1-4H3.
What are the key properties of 1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde?
1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde has a molecular weight of 412.28 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde is sourced from PubChem (CID 46236899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).