(Z)-N-ethenyl-2-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine

C24H21N7 — CID 145252382

About (Z)-N-ethenyl-2-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine

(Z)-N-ethenyl-2-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine (PubChem CID 145252382) has the molecular formula C24H21N7 and a molecular weight of 407.48 g/mol. Its IUPAC name is (Z)-N-ethenyl-2-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine.

Molecular Properties

• Compound Name: (Z)-N-ethenyl-2-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine
• PubChem CID: 145252382
• Molecular Formula: C24H21N7
• Molecular Weight: 407.48 g/mol
• Exact Mass: 407.19
• IUPAC Name: (Z)-N-ethenyl-2-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine
• SMILES: C=C/N=C/C(=C\C)c1ccc2[nH]nc(-c3cc4c(-n5cnc(C)c5)nccc4[nH]3)c2c1
• InChI: InChI=1S/C24H21N7/c1-4-16(12-25-5-2)17-6-7-21-18(10-17)23(30-29-21)22-11-19-20(28-22)8-9-26-24(19)31-13-15(3)27-14-31/h4-14,28H,2H2,1,3H3,(H,29,30)/b16-4+,25-12+
• InChIKey: JBTPRQVKNAMIGU-KAXZNOHUSA-N
• XLogP: 5.22
• TPSA: 87.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.48
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-ethenyl-2-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine?

The IUPAC name of (Z)-N-ethenyl-2-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine (CID 145252382) is (Z)-N-ethenyl-2-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine.

What is the SMILES notation for (Z)-N-ethenyl-2-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine?

The canonical SMILES for (Z)-N-ethenyl-2-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine is C=C/N=C/C(=C\C)c1ccc2[nH]nc(-c3cc4c(-n5cnc(C)c5)nccc4[nH]3)c2c1.

What is the InChIKey of (Z)-N-ethenyl-2-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine?

The InChIKey is JBTPRQVKNAMIGU-KAXZNOHUSA-N. The full InChI is InChI=1S/C24H21N7/c1-4-16(12-25-5-2)17-6-7-21-18(10-17)23(30-29-21)22-11-19-20(28-22)8-9-26-24(19)31-13-15(3)27-14-31/h4-14,28H,2H2,1,3H3,(H,29,30)/b16-4+,25-12+.

What are the key properties of (Z)-N-ethenyl-2-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine?

(Z)-N-ethenyl-2-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine has a molecular weight of 407.48 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-ethenyl-2-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]but-2-en-1-imine is sourced from PubChem (CID 145252382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).