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

C32H30N6 — CID 145252302

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

(3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145252302) has the molecular formula C32H30N6 and a molecular weight of 498.63 g/mol. Its IUPAC name is (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-4-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)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145252302
• Molecular Formula: C32H30N6
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.25
• IUPAC Name: (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccncc5)nccc4[nH]3)c2c1)NC(=C)C1CCC1
• InChI: InChI=1S/C32H30N6/c1-4-21(17-25(5-2)35-20(3)22-7-6-8-22)24-9-10-29-26(18-24)32(38-37-29)30-19-27-28(36-30)13-16-34-31(27)23-11-14-33-15-12-23/h4-5,9-19,22,35-36H,2-3,6-8H2,1H3,(H,37,38)/b21-4+,25-17+
• InChIKey: KUXKBAYGRCKQGH-INKSMNOUSA-N
• XLogP: 7.54
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-4-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)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (CID 145252302) is (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-4-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)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-4-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)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccncc5)nccc4[nH]3)c2c1)NC(=C)C1CCC1.

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

The InChIKey is KUXKBAYGRCKQGH-INKSMNOUSA-N. The full InChI is InChI=1S/C32H30N6/c1-4-21(17-25(5-2)35-20(3)22-7-6-8-22)24-9-10-29-26(18-24)32(38-37-29)30-19-27-28(36-30)13-16-34-31(27)23-11-14-33-15-12-23/h4-5,9-19,22,35-36H,2-3,6-8H2,1H3,(H,37,38)/b21-4+,25-17+.

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

(3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-4-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 498.63 g/mol, XLogP of 7.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-4-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 145252302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).