4-[5-(4-ethoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C23H19N3O — CID 170387770

IUPAC4-[5-(4-ethoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCCOc1ccc(-c2ncc3c(ccn3C)c2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H19N3O/c1-3-27-19-10-8-18(9-11-19)23-22(17-6-4-16(14-24)5-7-17)20-12-13-26(2)21(20)15-25-23/h4-13,15H,3H2,1-2H3
InChIKeyBUQLGOOZBSCIRM-UHFFFAOYSA-N
MW353.43 g/mol
LogP5.18
Rot. Bonds4

About 4-[5-(4-ethoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile

4-[5-(4-ethoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 170387770) has the molecular formula C23H19N3O and a molecular weight of 353.43 g/mol. Its IUPAC name is 4-[5-(4-ethoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-ethoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID170387770
Molecular FormulaC23H19N3O
Molecular Weight353.43 g/mol
Exact Mass353.15
IUPAC Name4-[5-(4-ethoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCCOc1ccc(-c2ncc3c(ccn3C)c2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H19N3O/c1-3-27-19-10-8-18(9-11-19)23-22(17-6-4-16(14-24)5-7-17)20-12-13-26(2)21(20)15-25-23/h4-13,15H,3H2,1-2H3
InChIKeyBUQLGOOZBSCIRM-UHFFFAOYSA-N
XLogP5.18
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.43
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[5-(4-ethoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 170387770) is 4-[5-(4-ethoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-ethoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-ethoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile is CCOc1ccc(-c2ncc3c(ccn3C)c2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[5-(4-ethoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is BUQLGOOZBSCIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O/c1-3-27-19-10-8-18(9-11-19)23-22(17-6-4-16(14-24)5-7-17)20-12-13-26(2)21(20)15-25-23/h4-13,15H,3H2,1-2H3.
What are the key properties of 4-[5-(4-ethoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
4-[5-(4-ethoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 353.43 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 170387770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).