5-[(2E,4Z)-5-(1-aminoethenyl)-6-(4-pyridin-3-yl-1H-indol-2-yl)hepta-2,4,6-trien-3-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine

C32H33N5 — CID 145245725

About 5-[(2E,4Z)-5-(1-aminoethenyl)-6-(4-pyridin-3-yl-1H-indol-2-yl)hepta-2,4,6-trien-3-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine

5-[(2E,4Z)-5-(1-aminoethenyl)-6-(4-pyridin-3-yl-1H-indol-2-yl)hepta-2,4,6-trien-3-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine (PubChem CID 145245725) has the molecular formula C32H33N5 and a molecular weight of 487.65 g/mol. Its IUPAC name is 5-[(2E,4Z)-5-(1-aminoethenyl)-6-(4-pyridin-3-yl-1H-indol-2-yl)hepta-2,4,6-trien-3-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: 5-[(2E,4Z)-5-(1-aminoethenyl)-6-(4-pyridin-3-yl-1H-indol-2-yl)hepta-2,4,6-trien-3-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine
• PubChem CID: 145245725
• Molecular Formula: C32H33N5
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.27
• IUPAC Name: 5-[(2E,4Z)-5-(1-aminoethenyl)-6-(4-pyridin-3-yl-1H-indol-2-yl)hepta-2,4,6-trien-3-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine
• SMILES: C=C(N)/C(=C\C(=C/C)c1cncc(NC(=C)C(C)C)c1)C(=C)c1cc2c(-c3cccnc3)cccc2[nH]1
• InChI: InChI=1S/C32H33N5/c1-7-24(26-14-27(19-35-18-26)36-23(6)20(2)3)15-29(22(5)33)21(4)32-16-30-28(11-8-12-31(30)37-32)25-10-9-13-34-17-25/h7-20,36-37H,4-6,33H2,1-3H3/b24-7+,29-15-
• InChIKey: LHNUPSAEOZNVAD-JCJLHZPFSA-N
• XLogP: 7.72
• TPSA: 79.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	7.72
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 5-[(2E,4Z)-5-(1-aminoethenyl)-6-(4-pyridin-3-yl-1H-indol-2-yl)hepta-2,4,6-trien-3-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine?

The IUPAC name of 5-[(2E,4Z)-5-(1-aminoethenyl)-6-(4-pyridin-3-yl-1H-indol-2-yl)hepta-2,4,6-trien-3-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine (CID 145245725) is 5-[(2E,4Z)-5-(1-aminoethenyl)-6-(4-pyridin-3-yl-1H-indol-2-yl)hepta-2,4,6-trien-3-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine.

What is the SMILES notation for 5-[(2E,4Z)-5-(1-aminoethenyl)-6-(4-pyridin-3-yl-1H-indol-2-yl)hepta-2,4,6-trien-3-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine?

The canonical SMILES for 5-[(2E,4Z)-5-(1-aminoethenyl)-6-(4-pyridin-3-yl-1H-indol-2-yl)hepta-2,4,6-trien-3-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine is C=C(N)/C(=C\C(=C/C)c1cncc(NC(=C)C(C)C)c1)C(=C)c1cc2c(-c3cccnc3)cccc2[nH]1.

What is the InChIKey of 5-[(2E,4Z)-5-(1-aminoethenyl)-6-(4-pyridin-3-yl-1H-indol-2-yl)hepta-2,4,6-trien-3-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine?

The InChIKey is LHNUPSAEOZNVAD-JCJLHZPFSA-N. The full InChI is InChI=1S/C32H33N5/c1-7-24(26-14-27(19-35-18-26)36-23(6)20(2)3)15-29(22(5)33)21(4)32-16-30-28(11-8-12-31(30)37-32)25-10-9-13-34-17-25/h7-20,36-37H,4-6,33H2,1-3H3/b24-7+,29-15-.

What are the key properties of 5-[(2E,4Z)-5-(1-aminoethenyl)-6-(4-pyridin-3-yl-1H-indol-2-yl)hepta-2,4,6-trien-3-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine?

5-[(2E,4Z)-5-(1-aminoethenyl)-6-(4-pyridin-3-yl-1H-indol-2-yl)hepta-2,4,6-trien-3-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine has a molecular weight of 487.65 g/mol, XLogP of 7.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,4Z)-5-(1-aminoethenyl)-6-(4-pyridin-3-yl-1H-indol-2-yl)hepta-2,4,6-trien-3-yl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine is sourced from PubChem (CID 145245725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).