4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;(NE)-N-[[4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine

C32H28N6O — CID 172961653

IUPAC4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;(NE)-N-[[4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine
SMILESCc1ccc(-c2ccnc3[nH]cc(/C=N/O)c23)c(C)c1.Cc1ccc(-c2ccnc3[nH]cc(C#N)c23)c(C)c1
InChIInChI=1S/C16H15N3O.C16H13N3/c1-10-3-4-13(11(2)7-10)14-5-6-17-16-15(14)12(8-18-16)9-19-20;1-10-3-4-13(11(2)7-10)14-5-6-18-16-15(14)12(8-17)9-19-16/h3-9,20H,1-2H3,(H,17,18);3-7,9H,1-2H3,(H,18,19)/b19-9+;
InChIKeyVXAZEIFZPHJFSG-MYHMWQFYSA-N
MW512.62 g/mol
LogP7.37
Rot. Bonds3

About 4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;(NE)-N-[[4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine

4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;(NE)-N-[[4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine (PubChem CID 172961653) has the molecular formula C32H28N6O and a molecular weight of 512.62 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;(NE)-N-[[4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;(NE)-N-[[4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine
PubChem CID172961653
Molecular FormulaC32H28N6O
Molecular Weight512.62 g/mol
Exact Mass512.23
IUPAC Name4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;(NE)-N-[[4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine
SMILESCc1ccc(-c2ccnc3[nH]cc(/C=N/O)c23)c(C)c1.Cc1ccc(-c2ccnc3[nH]cc(C#N)c23)c(C)c1
InChIInChI=1S/C16H15N3O.C16H13N3/c1-10-3-4-13(11(2)7-10)14-5-6-17-16-15(14)12(8-18-16)9-19-20;1-10-3-4-13(11(2)7-10)14-5-6-18-16-15(14)12(8-17)9-19-16/h3-9,20H,1-2H3,(H,17,18);3-7,9H,1-2H3,(H,18,19)/b19-9+;
InChIKeyVXAZEIFZPHJFSG-MYHMWQFYSA-N
XLogP7.37
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;(NE)-N-[[4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine?
The IUPAC name of 4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;(NE)-N-[[4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine (CID 172961653) is 4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;(NE)-N-[[4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;(NE)-N-[[4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine?
The canonical SMILES for 4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;(NE)-N-[[4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine is Cc1ccc(-c2ccnc3[nH]cc(/C=N/O)c23)c(C)c1.Cc1ccc(-c2ccnc3[nH]cc(C#N)c23)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;(NE)-N-[[4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine?
The InChIKey is VXAZEIFZPHJFSG-MYHMWQFYSA-N. The full InChI is InChI=1S/C16H15N3O.C16H13N3/c1-10-3-4-13(11(2)7-10)14-5-6-17-16-15(14)12(8-18-16)9-19-20;1-10-3-4-13(11(2)7-10)14-5-6-18-16-15(14)12(8-17)9-19-16/h3-9,20H,1-2H3,(H,17,18);3-7,9H,1-2H3,(H,18,19)/b19-9+;.
What are the key properties of 4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;(NE)-N-[[4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine?
4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;(NE)-N-[[4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine has a molecular weight of 512.62 g/mol, XLogP of 7.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;(NE)-N-[[4-(2,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine is sourced from PubChem (CID 172961653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).