1-[2-(3-bromophenoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde

C16H13BrN2O2 — CID 66414463

IUPAC1-[2-(3-bromophenoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESO=Cc1cn(CCOc2cccc(Br)c2)c2ncccc12
InChIInChI=1S/C16H13BrN2O2/c17-13-3-1-4-14(9-13)21-8-7-19-10-12(11-20)15-5-2-6-18-16(15)19/h1-6,9-11H,7-8H2
InChIKeySVYOOHBKVUPCII-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.69
Rot. Bonds5

About 1-[2-(3-bromophenoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde

1-[2-(3-bromophenoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde (PubChem CID 66414463) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
PubChem CID66414463
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name1-[2-(3-bromophenoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESO=Cc1cn(CCOc2cccc(Br)c2)c2ncccc12
InChIInChI=1S/C16H13BrN2O2/c17-13-3-1-4-14(9-13)21-8-7-19-10-12(11-20)15-5-2-6-18-16(15)19/h1-6,9-11H,7-8H2
InChIKeySVYOOHBKVUPCII-UHFFFAOYSA-N
XLogP3.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.69
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-[2-(3-bromophenoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde (CID 66414463) is 1-[2-(3-bromophenoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde is O=Cc1cn(CCOc2cccc(Br)c2)c2ncccc12.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The InChIKey is SVYOOHBKVUPCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c17-13-3-1-4-14(9-13)21-8-7-19-10-12(11-20)15-5-2-6-18-16(15)19/h1-6,9-11H,7-8H2.
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
1-[2-(3-bromophenoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde has a molecular weight of 345.20 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 66414463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).