4-[5-[4-(dimethylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C28H29N5 — CID 142474830

IUPAC4-[5-[4-(dimethylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCN(C)c1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H29N5/c1-32(2)24-9-7-23(8-10-24)28-27(22-5-3-20(17-29)4-6-22)25-13-16-33(26(25)18-31-28)19-21-11-14-30-15-12-21/h3-10,13,16,18,21,30H,11-12,14-15,19H2,1-2H3
InChIKeyZDXOPHYHWORTAV-UHFFFAOYSA-N
MW435.58 g/mol
LogP5.31
Rot. Bonds5

About 4-[5-[4-(dimethylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

4-[5-[4-(dimethylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474830) has the molecular formula C28H29N5 and a molecular weight of 435.58 g/mol. Its IUPAC name is 4-[5-[4-(dimethylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-(dimethylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID142474830
Molecular FormulaC28H29N5
Molecular Weight435.58 g/mol
Exact Mass435.24
IUPAC Name4-[5-[4-(dimethylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCN(C)c1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H29N5/c1-32(2)24-9-7-23(8-10-24)28-27(22-5-3-20(17-29)4-6-22)25-13-16-33(26(25)18-31-28)19-21-11-14-30-15-12-21/h3-10,13,16,18,21,30H,11-12,14-15,19H2,1-2H3
InChIKeyZDXOPHYHWORTAV-UHFFFAOYSA-N
XLogP5.31
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.58
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(dimethylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[5-[4-(dimethylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474830) is 4-[5-[4-(dimethylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-[4-(dimethylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[5-[4-(dimethylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is CN(C)c1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[5-[4-(dimethylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is ZDXOPHYHWORTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5/c1-32(2)24-9-7-23(8-10-24)28-27(22-5-3-20(17-29)4-6-22)25-13-16-33(26(25)18-31-28)19-21-11-14-30-15-12-21/h3-10,13,16,18,21,30H,11-12,14-15,19H2,1-2H3.
What are the key properties of 4-[5-[4-(dimethylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
4-[5-[4-(dimethylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 435.58 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(dimethylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).