5-(3-hydroxy-2,6-dimethylphenyl)-2-(5-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

C22H15N5O — CID 177130207

IUPAC5-(3-hydroxy-2,6-dimethylphenyl)-2-(5-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILES[C-]#[N+]c1cncc(-c2cc3c(C#N)c(-c4c(C)ccc(O)c4C)cnc3[nH]2)c1
InChIInChI=1S/C22H15N5O/c1-12-4-5-20(28)13(2)21(12)18-11-26-22-16(17(18)8-23)7-19(27-22)14-6-15(24-3)10-25-9-14/h4-7,9-11,28H,1-2H3,(H,26,27)
InChIKeyVEKQTHJVQACPIZ-UHFFFAOYSA-N
MW365.40 g/mol
LogP5.04
Rot. Bonds2

About 5-(3-hydroxy-2,6-dimethylphenyl)-2-(5-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

5-(3-hydroxy-2,6-dimethylphenyl)-2-(5-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 177130207) has the molecular formula C22H15N5O and a molecular weight of 365.40 g/mol. Its IUPAC name is 5-(3-hydroxy-2,6-dimethylphenyl)-2-(5-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

Compound Name5-(3-hydroxy-2,6-dimethylphenyl)-2-(5-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
PubChem CID177130207
Molecular FormulaC22H15N5O
Molecular Weight365.40 g/mol
Exact Mass365.13
IUPAC Name5-(3-hydroxy-2,6-dimethylphenyl)-2-(5-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILES[C-]#[N+]c1cncc(-c2cc3c(C#N)c(-c4c(C)ccc(O)c4C)cnc3[nH]2)c1
InChIInChI=1S/C22H15N5O/c1-12-4-5-20(28)13(2)21(12)18-11-26-22-16(17(18)8-23)7-19(27-22)14-6-15(24-3)10-25-9-14/h4-7,9-11,28H,1-2H3,(H,26,27)
InChIKeyVEKQTHJVQACPIZ-UHFFFAOYSA-N
XLogP5.04
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-2,6-dimethylphenyl)-2-(5-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The IUPAC name of 5-(3-hydroxy-2,6-dimethylphenyl)-2-(5-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (CID 177130207) is 5-(3-hydroxy-2,6-dimethylphenyl)-2-(5-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.
What is the SMILES notation for 5-(3-hydroxy-2,6-dimethylphenyl)-2-(5-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The canonical SMILES for 5-(3-hydroxy-2,6-dimethylphenyl)-2-(5-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is [C-]#[N+]c1cncc(-c2cc3c(C#N)c(-c4c(C)ccc(O)c4C)cnc3[nH]2)c1.
What is the InChIKey of 5-(3-hydroxy-2,6-dimethylphenyl)-2-(5-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The InChIKey is VEKQTHJVQACPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O/c1-12-4-5-20(28)13(2)21(12)18-11-26-22-16(17(18)8-23)7-19(27-22)14-6-15(24-3)10-25-9-14/h4-7,9-11,28H,1-2H3,(H,26,27).
What are the key properties of 5-(3-hydroxy-2,6-dimethylphenyl)-2-(5-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
5-(3-hydroxy-2,6-dimethylphenyl)-2-(5-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 365.40 g/mol, XLogP of 5.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-2,6-dimethylphenyl)-2-(5-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 177130207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).