N-[(1E,3Z)-2-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]penta-1,3-dienyl]methanimine

C25H20N6 — CID 137087096

IUPACN-[(1E,3Z)-2-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]penta-1,3-dienyl]methanimine
SMILESC=N/C=C(\C=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccnc5)ccnc4[nH]3)c2c1
InChIInChI=1S/C25H20N6/c1-3-5-17(14-26-2)16-7-8-22-21(12-16)24(31-30-22)23-13-20-19(9-11-28-25(20)29-23)18-6-4-10-27-15-18/h3-15H,2H2,1H3,(H,28,29)(H,30,31)/b5-3-,17-14+
InChIKeyQWPIYDBBBVDEOT-BJVVUDQBSA-N
MW404.48 g/mol
LogP5.79
Rot. Bonds5

About N-[(1E,3Z)-2-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]penta-1,3-dienyl]methanimine

N-[(1E,3Z)-2-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]penta-1,3-dienyl]methanimine (PubChem CID 137087096) has the molecular formula C25H20N6 and a molecular weight of 404.48 g/mol. Its IUPAC name is N-[(1E,3Z)-2-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]penta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E,3Z)-2-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]penta-1,3-dienyl]methanimine
PubChem CID137087096
Molecular FormulaC25H20N6
Molecular Weight404.48 g/mol
Exact Mass404.17
IUPAC NameN-[(1E,3Z)-2-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]penta-1,3-dienyl]methanimine
SMILESC=N/C=C(\C=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccnc5)ccnc4[nH]3)c2c1
InChIInChI=1S/C25H20N6/c1-3-5-17(14-26-2)16-7-8-22-21(12-16)24(31-30-22)23-13-20-19(9-11-28-25(20)29-23)18-6-4-10-27-15-18/h3-15H,2H2,1H3,(H,28,29)(H,30,31)/b5-3-,17-14+
InChIKeyQWPIYDBBBVDEOT-BJVVUDQBSA-N
XLogP5.79
TPSA82.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-pyridin-4-yl-2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridine
CID 137111919
5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
CID 137283033
(Z)-N-ethenyl-2-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine
CID 137087435
(3E,5E)-5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
CID 145251935
N-propan-2-yl-5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 137489194
2-[5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 145253722
N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]pentanamide
CID 138603365
N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 137112134
N-[(1E,3Z)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dienyl]methanimine
CID 145245669
2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 137283050
5-pyridin-3-yl-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
CID 137489326
5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-ol
CID 137111858

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-2-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]penta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E,3Z)-2-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]penta-1,3-dienyl]methanimine (CID 137087096) is N-[(1E,3Z)-2-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]penta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E,3Z)-2-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]penta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E,3Z)-2-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]penta-1,3-dienyl]methanimine is C=N/C=C(\C=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccnc5)ccnc4[nH]3)c2c1.
What is the InChIKey of N-[(1E,3Z)-2-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]penta-1,3-dienyl]methanimine?
The InChIKey is QWPIYDBBBVDEOT-BJVVUDQBSA-N. The full InChI is InChI=1S/C25H20N6/c1-3-5-17(14-26-2)16-7-8-22-21(12-16)24(31-30-22)23-13-20-19(9-11-28-25(20)29-23)18-6-4-10-27-15-18/h3-15H,2H2,1H3,(H,28,29)(H,30,31)/b5-3-,17-14+.
What are the key properties of N-[(1E,3Z)-2-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]penta-1,3-dienyl]methanimine?
N-[(1E,3Z)-2-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]penta-1,3-dienyl]methanimine has a molecular weight of 404.48 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-2-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]penta-1,3-dienyl]methanimine is sourced from PubChem (CID 137087096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).