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

C26H24N6 — CID 142474949

IUPAC4-[1-(4-aminobutyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCn1ncc2cc(-c3ncc4c(ccn4CCCCN)c3-c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C26H24N6/c1-31-23-9-8-20(14-21(23)16-30-31)26-25(19-6-4-18(15-28)5-7-19)22-10-13-32(12-3-2-11-27)24(22)17-29-26/h4-10,13-14,16-17H,2-3,11-12,27H2,1H3
InChIKeySZEIPAHADBWABM-UHFFFAOYSA-N
MW420.52 g/mol
LogP4.87
Rot. Bonds6

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

4-[1-(4-aminobutyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474949) has the molecular formula C26H24N6 and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-[1-(4-aminobutyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-aminobutyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID142474949
Molecular FormulaC26H24N6
Molecular Weight420.52 g/mol
Exact Mass420.21
IUPAC Name4-[1-(4-aminobutyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCn1ncc2cc(-c3ncc4c(ccn4CCCCN)c3-c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C26H24N6/c1-31-23-9-8-20(14-21(23)16-30-31)26-25(19-6-4-18(15-28)5-7-19)22-10-13-32(12-3-2-11-27)24(22)17-29-26/h4-10,13-14,16-17H,2-3,11-12,27H2,1H3
InChIKeySZEIPAHADBWABM-UHFFFAOYSA-N
XLogP4.87
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-aminobutyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[1-(4-aminobutyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474949) is 4-[1-(4-aminobutyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-(4-aminobutyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-(4-aminobutyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is Cn1ncc2cc(-c3ncc4c(ccn4CCCCN)c3-c3ccc(C#N)cc3)ccc21.
What is the InChIKey of 4-[1-(4-aminobutyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is SZEIPAHADBWABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6/c1-31-23-9-8-20(14-21(23)16-30-31)26-25(19-6-4-18(15-28)5-7-19)22-10-13-32(12-3-2-11-27)24(22)17-29-26/h4-10,13-14,16-17H,2-3,11-12,27H2,1H3.
What are the key properties of 4-[1-(4-aminobutyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
4-[1-(4-aminobutyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 420.52 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-aminobutyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).