3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile;1-methylpiperidine

C21H22N4O — CID 163260793

IUPAC3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile;1-methylpiperidine
SMILESCN1CCCCC1.N#Cc1cccc(-n2ccc3cc(C=O)cnc32)c1
InChIInChI=1S/C15H9N3O.C6H13N/c16-8-11-2-1-3-14(7-11)18-5-4-13-6-12(10-19)9-17-15(13)18;1-7-5-3-2-4-6-7/h1-7,9-10H;2-6H2,1H3
InChIKeyVYLCMFUMJLVUFR-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.81
Rot. Bonds2

About 3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile;1-methylpiperidine

3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile;1-methylpiperidine (PubChem CID 163260793) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile;1-methylpiperidine.

Molecular Properties

Compound Name3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile;1-methylpiperidine
PubChem CID163260793
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile;1-methylpiperidine
SMILESCN1CCCCC1.N#Cc1cccc(-n2ccc3cc(C=O)cnc32)c1
InChIInChI=1S/C15H9N3O.C6H13N/c16-8-11-2-1-3-14(7-11)18-5-4-13-6-12(10-19)9-17-15(13)18;1-7-5-3-2-4-6-7/h1-7,9-10H;2-6H2,1H3
InChIKeyVYLCMFUMJLVUFR-UHFFFAOYSA-N
XLogP3.81
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-methylpiperidine
CID 163260880
5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonitrile
CID 163261106
4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-2-hydroxybenzonitrile
CID 163260904
1-[3-(2-formylpyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 163260869
4,4-difluoro-1-methylpiperidine;1-[3-(2-formylpyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;methanol
CID 176715768
5-ethenyl-1-(4-methylphenyl)pyrrolo[2,3-b]pyridine;1-methylpyrrolidine
CID 176661519
4,4-difluoro-1-methylpiperidine;4-(5-methanethioylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile
CID 163261140
4-[5-(piperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile
CID 156811294
1-(5-chloro-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 156810814
4,4-difluoro-1-methylpiperidine;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 156810925
1-[6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 177185570
1-(3-chloro-5-formylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;4-methyl-1,4-thiazinane 1-oxide
CID 163261010

Frequently Asked Questions

What is the IUPAC name of 3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile;1-methylpiperidine?
The IUPAC name of 3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile;1-methylpiperidine (CID 163260793) is 3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile;1-methylpiperidine.
What is the SMILES notation for 3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile;1-methylpiperidine?
The canonical SMILES for 3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile;1-methylpiperidine is CN1CCCCC1.N#Cc1cccc(-n2ccc3cc(C=O)cnc32)c1.
What is the InChIKey of 3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile;1-methylpiperidine?
The InChIKey is VYLCMFUMJLVUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O.C6H13N/c16-8-11-2-1-3-14(7-11)18-5-4-13-6-12(10-19)9-17-15(13)18;1-7-5-3-2-4-6-7/h1-7,9-10H;2-6H2,1H3.
What are the key properties of 3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile;1-methylpiperidine?
3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile;1-methylpiperidine has a molecular weight of 346.43 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile;1-methylpiperidine is sourced from PubChem (CID 163260793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).