(3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

C32H30N6 — CID 154654848

About (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 154654848) 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-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 154654848
• Molecular Formula: C32H30N6
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.25
• IUPAC Name: (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5cccnc5)cccc4[nH]3)c2c1)NC(=C)C1CCC1
• InChI: InChI=1S/C32H30N6/c1-4-21(15-25(5-2)35-20(3)22-9-6-10-22)24-16-28-31(37-38-32(28)34-19-24)30-17-27-26(12-7-13-29(27)36-30)23-11-8-14-33-18-23/h4-5,7-8,11-19,22,35-36H,2-3,6,9-10H2,1H3,(H,34,37,38)/b21-4+,25-15+
• InChIKey: SKBVOEJISADUPN-CDNWXAANSA-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-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (CID 154654848) is (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5cccnc5)cccc4[nH]3)c2c1)NC(=C)C1CCC1.

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

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

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

(3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-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-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 154654848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).