4-(prop-2-enylamino)-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde

C11H11N3O — CID 90030871

IUPAC4-(prop-2-enylamino)-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde
SMILESC=CCNc1c(C=O)cnc2[nH]ccc12
InChIInChI=1S/C11H11N3O/c1-2-4-12-10-8(7-15)6-14-11-9(10)3-5-13-11/h2-3,5-7H,1,4H2,(H2,12,13,14)
InChIKeyORNJDRBKNLMLMD-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.97
Rot. Bonds4

About 4-(prop-2-enylamino)-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde

4-(prop-2-enylamino)-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde (PubChem CID 90030871) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 4-(prop-2-enylamino)-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name4-(prop-2-enylamino)-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde
PubChem CID90030871
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name4-(prop-2-enylamino)-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde
SMILESC=CCNc1c(C=O)cnc2[nH]ccc12
InChIInChI=1S/C11H11N3O/c1-2-4-12-10-8(7-15)6-14-11-9(10)3-5-13-11/h2-3,5-7H,1,4H2,(H2,12,13,14)
InChIKeyORNJDRBKNLMLMD-UHFFFAOYSA-N
XLogP1.97
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(prop-2-enylamino)-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The IUPAC name of 4-(prop-2-enylamino)-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde (CID 90030871) is 4-(prop-2-enylamino)-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde.
What is the SMILES notation for 4-(prop-2-enylamino)-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The canonical SMILES for 4-(prop-2-enylamino)-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde is C=CCNc1c(C=O)cnc2[nH]ccc12.
What is the InChIKey of 4-(prop-2-enylamino)-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The InChIKey is ORNJDRBKNLMLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-2-4-12-10-8(7-15)6-14-11-9(10)3-5-13-11/h2-3,5-7H,1,4H2,(H2,12,13,14).
What are the key properties of 4-(prop-2-enylamino)-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde?
4-(prop-2-enylamino)-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde has a molecular weight of 201.23 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-enylamino)-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde is sourced from PubChem (CID 90030871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).