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

C27H24N4O2 — CID 142474925

IUPAC4-[5-(1,3-benzodioxol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3ccc4c(c3)OCO4)ncc3c2ccn3CC2CCNCC2)cc1
InChIInChI=1S/C27H24N4O2/c28-14-18-1-3-20(4-2-18)26-22-9-12-31(16-19-7-10-29-11-8-19)23(22)15-30-27(26)21-5-6-24-25(13-21)33-17-32-24/h1-6,9,12-13,15,19,29H,7-8,10-11,16-17H2
InChIKeyCNLKHGLCRKCOIS-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.97
Rot. Bonds4

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

4-[5-(1,3-benzodioxol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474925) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-[5-(1,3-benzodioxol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(1,3-benzodioxol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID142474925
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name4-[5-(1,3-benzodioxol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3ccc4c(c3)OCO4)ncc3c2ccn3CC2CCNCC2)cc1
InChIInChI=1S/C27H24N4O2/c28-14-18-1-3-20(4-2-18)26-22-9-12-31(16-19-7-10-29-11-8-19)23(22)15-30-27(26)21-5-6-24-25(13-21)33-17-32-24/h1-6,9,12-13,15,19,29H,7-8,10-11,16-17H2
InChIKeyCNLKHGLCRKCOIS-UHFFFAOYSA-N
XLogP4.97
TPSA72.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-(1,3-benzodioxol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474925) is 4-[5-(1,3-benzodioxol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-(1,3-benzodioxol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[5-(1,3-benzodioxol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is N#Cc1ccc(-c2c(-c3ccc4c(c3)OCO4)ncc3c2ccn3CC2CCNCC2)cc1.
What is the InChIKey of 4-[5-(1,3-benzodioxol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is CNLKHGLCRKCOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c28-14-18-1-3-20(4-2-18)26-22-9-12-31(16-19-7-10-29-11-8-19)23(22)15-30-27(26)21-5-6-24-25(13-21)33-17-32-24/h1-6,9,12-13,15,19,29H,7-8,10-11,16-17H2.
What are the key properties of 4-[5-(1,3-benzodioxol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
4-[5-(1,3-benzodioxol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 436.52 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzodioxol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).