2-[(2,6-dichloro-3-formylphenyl)methyl]-1,4-dimethylpyrrolo[2,3-b]pyridine-6-carbonitrile

C18H13Cl2N3O — CID 146493806

IUPAC2-[(2,6-dichloro-3-formylphenyl)methyl]-1,4-dimethylpyrrolo[2,3-b]pyridine-6-carbonitrile
SMILESCc1cc(C#N)nc2c1cc(Cc1c(Cl)ccc(C=O)c1Cl)n2C
InChIInChI=1S/C18H13Cl2N3O/c1-10-5-12(8-21)22-18-14(10)6-13(23(18)2)7-15-16(19)4-3-11(9-24)17(15)20/h3-6,9H,7H2,1-2H3
InChIKeyPHPNZTKYYAMATB-UHFFFAOYSA-N
MW358.23 g/mol
LogP4.46
Rot. Bonds3

About 2-[(2,6-dichloro-3-formylphenyl)methyl]-1,4-dimethylpyrrolo[2,3-b]pyridine-6-carbonitrile

2-[(2,6-dichloro-3-formylphenyl)methyl]-1,4-dimethylpyrrolo[2,3-b]pyridine-6-carbonitrile (PubChem CID 146493806) has the molecular formula C18H13Cl2N3O and a molecular weight of 358.23 g/mol. Its IUPAC name is 2-[(2,6-dichloro-3-formylphenyl)methyl]-1,4-dimethylpyrrolo[2,3-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2-[(2,6-dichloro-3-formylphenyl)methyl]-1,4-dimethylpyrrolo[2,3-b]pyridine-6-carbonitrile
PubChem CID146493806
Molecular FormulaC18H13Cl2N3O
Molecular Weight358.23 g/mol
Exact Mass357.04
IUPAC Name2-[(2,6-dichloro-3-formylphenyl)methyl]-1,4-dimethylpyrrolo[2,3-b]pyridine-6-carbonitrile
SMILESCc1cc(C#N)nc2c1cc(Cc1c(Cl)ccc(C=O)c1Cl)n2C
InChIInChI=1S/C18H13Cl2N3O/c1-10-5-12(8-21)22-18-14(10)6-13(23(18)2)7-15-16(19)4-3-11(9-24)17(15)20/h3-6,9H,7H2,1-2H3
InChIKeyPHPNZTKYYAMATB-UHFFFAOYSA-N
XLogP4.46
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-3-formylphenyl)methyl]-1,4-dimethylpyrrolo[2,3-b]pyridine-6-carbonitrile?
The IUPAC name of 2-[(2,6-dichloro-3-formylphenyl)methyl]-1,4-dimethylpyrrolo[2,3-b]pyridine-6-carbonitrile (CID 146493806) is 2-[(2,6-dichloro-3-formylphenyl)methyl]-1,4-dimethylpyrrolo[2,3-b]pyridine-6-carbonitrile.
What is the SMILES notation for 2-[(2,6-dichloro-3-formylphenyl)methyl]-1,4-dimethylpyrrolo[2,3-b]pyridine-6-carbonitrile?
The canonical SMILES for 2-[(2,6-dichloro-3-formylphenyl)methyl]-1,4-dimethylpyrrolo[2,3-b]pyridine-6-carbonitrile is Cc1cc(C#N)nc2c1cc(Cc1c(Cl)ccc(C=O)c1Cl)n2C.
What is the InChIKey of 2-[(2,6-dichloro-3-formylphenyl)methyl]-1,4-dimethylpyrrolo[2,3-b]pyridine-6-carbonitrile?
The InChIKey is PHPNZTKYYAMATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O/c1-10-5-12(8-21)22-18-14(10)6-13(23(18)2)7-15-16(19)4-3-11(9-24)17(15)20/h3-6,9H,7H2,1-2H3.
What are the key properties of 2-[(2,6-dichloro-3-formylphenyl)methyl]-1,4-dimethylpyrrolo[2,3-b]pyridine-6-carbonitrile?
2-[(2,6-dichloro-3-formylphenyl)methyl]-1,4-dimethylpyrrolo[2,3-b]pyridine-6-carbonitrile has a molecular weight of 358.23 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-3-formylphenyl)methyl]-1,4-dimethylpyrrolo[2,3-b]pyridine-6-carbonitrile is sourced from PubChem (CID 146493806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).