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

C29H28N6 — CID 142474969

IUPAC2-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCc1cc(-c2c(-c3ccc4c(cnn4C)c3)ncc3c2ccn3CC2CCNCC2)ccc1C#N
InChIInChI=1S/C29H28N6/c1-19-13-21(3-4-23(19)15-30)28-25-9-12-35(18-20-7-10-31-11-8-20)27(25)17-32-29(28)22-5-6-26-24(14-22)16-33-34(26)2/h3-6,9,12-14,16-17,20,31H,7-8,10-11,18H2,1-2H3
InChIKeyGCFQDSIVYOJTOA-UHFFFAOYSA-N
MW460.59 g/mol
LogP5.44
Rot. Bonds4

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

2-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474969) has the molecular formula C29H28N6 and a molecular weight of 460.59 g/mol. Its IUPAC name is 2-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID142474969
Molecular FormulaC29H28N6
Molecular Weight460.59 g/mol
Exact Mass460.24
IUPAC Name2-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCc1cc(-c2c(-c3ccc4c(cnn4C)c3)ncc3c2ccn3CC2CCNCC2)ccc1C#N
InChIInChI=1S/C29H28N6/c1-19-13-21(3-4-23(19)15-30)28-25-9-12-35(18-20-7-10-31-11-8-20)27(25)17-32-29(28)22-5-6-26-24(14-22)16-33-34(26)2/h3-6,9,12-14,16-17,20,31H,7-8,10-11,18H2,1-2H3
InChIKeyGCFQDSIVYOJTOA-UHFFFAOYSA-N
XLogP5.44
TPSA71.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474969) is 2-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is Cc1cc(-c2c(-c3ccc4c(cnn4C)c3)ncc3c2ccn3CC2CCNCC2)ccc1C#N.
What is the InChIKey of 2-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is GCFQDSIVYOJTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6/c1-19-13-21(3-4-23(19)15-30)28-25-9-12-35(18-20-7-10-31-11-8-20)27(25)17-32-29(28)22-5-6-26-24(14-22)16-33-34(26)2/h3-6,9,12-14,16-17,20,31H,7-8,10-11,18H2,1-2H3.
What are the key properties of 2-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
2-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 460.59 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).