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

C15H19BN2O3 — CID 177354322

IUPAC1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde
SMILESCn1c(C=O)cc2c(B3OC(C)(C)C(C)(C)O3)ccnc21
InChIInChI=1S/C15H19BN2O3/c1-14(2)15(3,4)21-16(20-14)12-6-7-17-13-11(12)8-10(9-19)18(13)5/h6-9H,1-5H3
InChIKeyOREWUNRQUFBQJW-UHFFFAOYSA-N
MW286.14 g/mol
LogP1.68
Rot. Bonds2

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

1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde (PubChem CID 177354322) has the molecular formula C15H19BN2O3 and a molecular weight of 286.14 g/mol. Its IUPAC name is 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde
PubChem CID177354322
Molecular FormulaC15H19BN2O3
Molecular Weight286.14 g/mol
Exact Mass286.15
IUPAC Name1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde
SMILESCn1c(C=O)cc2c(B3OC(C)(C)C(C)(C)O3)ccnc21
InChIInChI=1S/C15H19BN2O3/c1-14(2)15(3,4)21-16(20-14)12-6-7-17-13-11(12)8-10(9-19)18(13)5/h6-9H,1-5H3
InChIKeyOREWUNRQUFBQJW-UHFFFAOYSA-N
XLogP1.68
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde?
The IUPAC name of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde (CID 177354322) is 1-methyl-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-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde?
The canonical SMILES for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde is Cn1c(C=O)cc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.
What is the InChIKey of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde?
The InChIKey is OREWUNRQUFBQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN2O3/c1-14(2)15(3,4)21-16(20-14)12-6-7-17-13-11(12)8-10(9-19)18(13)5/h6-9H,1-5H3.
What are the key properties of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde?
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde has a molecular weight of 286.14 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-2-carbaldehyde is sourced from PubChem (CID 177354322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).