N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide

C₁₆H₁₂ClN₃O — CID 85472324

About N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide

N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide (PubChem CID 85472324) has the molecular formula C₁₆H₁₂ClN₃O and a molecular weight of 297.75 g/mol. Its IUPAC name is N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
• PubChem CID: 85472324
• Molecular Formula: C₁₆H₁₂ClN₃O
• Molecular Weight: 297.75 g/mol
• Exact Mass: 297.07
• IUPAC Name: N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1
• InChI: InChI=1S/C16H12ClN3O/c1-2-15(21)20-12-5-3-4-10(6-12)11-7-13-14(17)9-19-16(13)18-8-11/h2-9H,1H2,(H,18,19)(H,20,21)
• InChIKey: HUFYIJJOYHBFHQ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	297.75
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide (CID 85472324) is N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1.

What is the InChIKey of N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?

The InChIKey is HUFYIJJOYHBFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c1-2-15(21)20-12-5-3-4-10(6-12)11-7-13-14(17)9-19-16(13)18-8-11/h2-9H,1H2,(H,18,19)(H,20,21).

What are the key properties of N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?

N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide has a molecular weight of 297.75 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 85472324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 85472324 — identifiers, structure, computed properties (public domain)

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