(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

C26H23N5 — CID 145252131

About (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145252131) has the molecular formula C26H23N5 and a molecular weight of 405.51 g/mol. Its IUPAC name is (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145252131
• Molecular Formula: C26H23N5
• Molecular Weight: 405.51 g/mol
• Exact Mass: 405.20
• IUPAC Name: (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(N)=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(C5=CCC=C5)nccc4[nH]3)c2c1
• InChI: InChI=1S/C26H23N5/c1-3-16(13-19(27)4-2)18-9-10-23-20(14-18)26(31-30-23)24-15-21-22(29-24)11-12-28-25(21)17-7-5-6-8-17/h3-5,7-15,29H,2,6,27H2,1H3,(H,30,31)/b16-3+,19-13+
• InChIKey: UTWMWBXEKGHSMI-ZFJCTGKJSA-N
• XLogP: 5.88
• TPSA: 83.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.51
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (CID 145252131) is (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(N)=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(C5=CCC=C5)nccc4[nH]3)c2c1.

What is the InChIKey of (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is UTWMWBXEKGHSMI-ZFJCTGKJSA-N. The full InChI is InChI=1S/C26H23N5/c1-3-16(13-19(27)4-2)18-9-10-23-20(14-18)26(31-30-23)24-15-21-22(29-24)11-12-28-25(21)17-7-5-6-8-17/h3-5,7-15,29H,2,6,27H2,1H3,(H,30,31)/b16-3+,19-13+.

What are the key properties of (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 405.51 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145252131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).