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

C28H26N6 — CID 142474822

IUPAC4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCn1ncc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C28H26N6/c1-33-25-7-6-22(14-23(25)16-32-33)28-27(21-4-2-19(15-29)3-5-21)24-10-13-34(26(24)17-31-28)18-20-8-11-30-12-9-20/h2-7,10,13-14,16-17,20,30H,8-9,11-12,18H2,1H3
InChIKeyZDBWTTGMXYFEDV-UHFFFAOYSA-N
MW446.56 g/mol
LogP5.13
Rot. Bonds4

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

4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474822) has the molecular formula C28H26N6 and a molecular weight of 446.56 g/mol. Its IUPAC name is 4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID142474822
Molecular FormulaC28H26N6
Molecular Weight446.56 g/mol
Exact Mass446.22
IUPAC Name4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCn1ncc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C28H26N6/c1-33-25-7-6-22(14-23(25)16-32-33)28-27(21-4-2-19(15-29)3-5-21)24-10-13-34(26(24)17-31-28)18-20-8-11-30-12-9-20/h2-7,10,13-14,16-17,20,30H,8-9,11-12,18H2,1H3
InChIKeyZDBWTTGMXYFEDV-UHFFFAOYSA-N
XLogP5.13
TPSA71.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474822) is 4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is Cn1ncc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)cc3)ccc21.
What is the InChIKey of 4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is ZDBWTTGMXYFEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6/c1-33-25-7-6-22(14-23(25)16-32-33)28-27(21-4-2-19(15-29)3-5-21)24-10-13-34(26(24)17-31-28)18-20-8-11-30-12-9-20/h2-7,10,13-14,16-17,20,30H,8-9,11-12,18H2,1H3.
What are the key properties of 4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 446.56 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).