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

C25H22N6 — CID 142474943

IUPAC4-[1-(3-aminopropyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCn1ncc2cc(-c3ncc4c(ccn4CCCN)c3-c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C25H22N6/c1-30-22-8-7-19(13-20(22)15-29-30)25-24(18-5-3-17(14-27)4-6-18)21-9-12-31(11-2-10-26)23(21)16-28-25/h3-9,12-13,15-16H,2,10-11,26H2,1H3
InChIKeyNHKIXHUSNKNXMC-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.48
Rot. Bonds5

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

4-[1-(3-aminopropyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474943) has the molecular formula C25H22N6 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[1-(3-aminopropyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(3-aminopropyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID142474943
Molecular FormulaC25H22N6
Molecular Weight406.49 g/mol
Exact Mass406.19
IUPAC Name4-[1-(3-aminopropyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCn1ncc2cc(-c3ncc4c(ccn4CCCN)c3-c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C25H22N6/c1-30-22-8-7-19(13-20(22)15-29-30)25-24(18-5-3-17(14-27)4-6-18)21-9-12-31(11-2-10-26)23(21)16-28-25/h3-9,12-13,15-16H,2,10-11,26H2,1H3
InChIKeyNHKIXHUSNKNXMC-UHFFFAOYSA-N
XLogP4.48
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-aminopropyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[1-(3-aminopropyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474943) is 4-[1-(3-aminopropyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-(3-aminopropyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-(3-aminopropyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is Cn1ncc2cc(-c3ncc4c(ccn4CCCN)c3-c3ccc(C#N)cc3)ccc21.
What is the InChIKey of 4-[1-(3-aminopropyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is NHKIXHUSNKNXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6/c1-30-22-8-7-19(13-20(22)15-29-30)25-24(18-5-3-17(14-27)4-6-18)21-9-12-31(11-2-10-26)23(21)16-28-25/h3-9,12-13,15-16H,2,10-11,26H2,1H3.
What are the key properties of 4-[1-(3-aminopropyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
4-[1-(3-aminopropyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 406.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-aminopropyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).