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

C13H9BrN2OS — CID 66414474

IUPAC1-[(5-bromothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESO=Cc1cn(Cc2ccc(Br)s2)c2ncccc12
InChIInChI=1S/C13H9BrN2OS/c14-12-4-3-10(18-12)7-16-6-9(8-17)11-2-1-5-15-13(11)16/h1-6,8H,7H2
InChIKeyXTZMKKNTRPHYOC-UHFFFAOYSA-N
MW321.20 g/mol
LogP3.72
Rot. Bonds3

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

1-[(5-bromothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde (PubChem CID 66414474) has the molecular formula C13H9BrN2OS and a molecular weight of 321.20 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
PubChem CID66414474
Molecular FormulaC13H9BrN2OS
Molecular Weight321.20 g/mol
Exact Mass319.96
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESO=Cc1cn(Cc2ccc(Br)s2)c2ncccc12
InChIInChI=1S/C13H9BrN2OS/c14-12-4-3-10(18-12)7-16-6-9(8-17)11-2-1-5-15-13(11)16/h1-6,8H,7H2
InChIKeyXTZMKKNTRPHYOC-UHFFFAOYSA-N
XLogP3.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde (CID 66414474) is 1-[(5-bromothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde is O=Cc1cn(Cc2ccc(Br)s2)c2ncccc12.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The InChIKey is XTZMKKNTRPHYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2OS/c14-12-4-3-10(18-12)7-16-6-9(8-17)11-2-1-5-15-13(11)16/h1-6,8H,7H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
1-[(5-bromothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde has a molecular weight of 321.20 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 66414474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).