(3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine

C31H33N5 — CID 145254113

About (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine

(3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine (PubChem CID 145254113) has the molecular formula C31H33N5 and a molecular weight of 475.64 g/mol. Its IUPAC name is (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine
• PubChem CID: 145254113
• Molecular Formula: C31H33N5
• Molecular Weight: 475.64 g/mol
• Exact Mass: 475.27
• IUPAC Name: (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine
• SMILES: C=C/C=C(/c1cccnc1)c1cc(-c2n[nH]c3ccc(C(/C=C(\C=C)NC(C)C)=C/C)cc23)[nH]c1C
• InChI: InChI=1S/C31H33N5/c1-7-11-26(24-12-10-15-32-19-24)27-18-30(34-21(27)6)31-28-17-23(13-14-29(28)35-36-31)22(8-2)16-25(9-3)33-20(4)5/h7-20,33-34H,1,3H2,2,4-6H3,(H,35,36)/b22-8+,25-16+,26-11-
• InChIKey: GQYOMGUGENOVPA-ZQZYYEQXSA-N
• XLogP: 7.35
• TPSA: 69.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.64
LogP ≤ 5	7.35
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-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine (CID 145254113) is (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine is C=C/C=C(/c1cccnc1)c1cc(-c2n[nH]c3ccc(C(/C=C(\C=C)NC(C)C)=C/C)cc23)[nH]c1C.

What is the InChIKey of (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine?

The InChIKey is GQYOMGUGENOVPA-ZQZYYEQXSA-N. The full InChI is InChI=1S/C31H33N5/c1-7-11-26(24-12-10-15-32-19-24)27-18-30(34-21(27)6)31-28-17-23(13-14-29(28)35-36-31)22(8-2)16-25(9-3)33-20(4)5/h7-20,33-34H,1,3H2,2,4-6H3,(H,35,36)/b22-8+,25-16+,26-11-.

What are the key properties of (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine?

(3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine has a molecular weight of 475.64 g/mol, XLogP of 7.35, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145254113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).