3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide

C16H12BrN3O — CID 73433751

IUPAC3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
SMILESNC(=O)C(=Cc1c[nH]c2nc(Br)ccc12)c1ccccc1
InChIInChI=1S/C16H12BrN3O/c17-14-7-6-12-11(9-19-16(12)20-14)8-13(15(18)21)10-4-2-1-3-5-10/h1-9H,(H2,18,21)(H,19,20)
InChIKeyRXTGKKIMMCNLAC-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.35
Rot. Bonds3

About 3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide

3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide (PubChem CID 73433751) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is 3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide.

Molecular Properties

Compound Name3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
PubChem CID73433751
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
SMILESNC(=O)C(=Cc1c[nH]c2nc(Br)ccc12)c1ccccc1
InChIInChI=1S/C16H12BrN3O/c17-14-7-6-12-11(9-19-16(12)20-14)8-13(15(18)21)10-4-2-1-3-5-10/h1-9H,(H2,18,21)(H,19,20)
InChIKeyRXTGKKIMMCNLAC-UHFFFAOYSA-N
XLogP3.35
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide?
The IUPAC name of 3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide (CID 73433751) is 3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide.
What is the SMILES notation for 3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide?
The canonical SMILES for 3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide is NC(=O)C(=Cc1c[nH]c2nc(Br)ccc12)c1ccccc1.
What is the InChIKey of 3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide?
The InChIKey is RXTGKKIMMCNLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O/c17-14-7-6-12-11(9-19-16(12)20-14)8-13(15(18)21)10-4-2-1-3-5-10/h1-9H,(H2,18,21)(H,19,20).
What are the key properties of 3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide?
3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide has a molecular weight of 342.20 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide is sourced from PubChem (CID 73433751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).