(3E,5E)-N-hex-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

C33H36N4S — CID 145254178

About (3E,5E)-N-hex-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-hex-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145254178) has the molecular formula C33H36N4S and a molecular weight of 520.75 g/mol. Its IUPAC name is (3E,5E)-N-hex-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-hex-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145254178
• Molecular Formula: C33H36N4S
• Molecular Weight: 520.75 g/mol
• Exact Mass: 520.27
• IUPAC Name: (3E,5E)-N-hex-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C=C(/c1cccs1)c1cc(-c2n[nH]c3ccc(C(/C=C(\C=C)NC(=C)CCCC)=C/C)cc23)[nH]c1C
• InChI: InChI=1S/C33H36N4S/c1-7-11-14-22(5)34-26(10-4)19-24(9-3)25-16-17-30-29(20-25)33(37-36-30)31-21-28(23(6)35-31)27(13-8-2)32-15-12-18-38-32/h8-10,12-13,15-21,34-35H,2,4-5,7,11,14H2,1,3,6H3,(H,36,37)/b24-9+,26-19+,27-13+
• InChIKey: LYXLZDRHGSHMBZ-CHAULNRUSA-N
• XLogP: 9.31
• TPSA: 56.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.75
LogP ≤ 5	9.31
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)-N-hex-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-hex-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (CID 145254178) is (3E,5E)-N-hex-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-N-hex-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-hex-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is C=C/C=C(/c1cccs1)c1cc(-c2n[nH]c3ccc(C(/C=C(\C=C)NC(=C)CCCC)=C/C)cc23)[nH]c1C.

What is the InChIKey of (3E,5E)-N-hex-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is LYXLZDRHGSHMBZ-CHAULNRUSA-N. The full InChI is InChI=1S/C33H36N4S/c1-7-11-14-22(5)34-26(10-4)19-24(9-3)25-16-17-30-29(20-25)33(37-36-30)31-21-28(23(6)35-31)27(13-8-2)32-15-12-18-38-32/h8-10,12-13,15-21,34-35H,2,4-5,7,11,14H2,1,3,6H3,(H,36,37)/b24-9+,26-19+,27-13+.

What are the key properties of (3E,5E)-N-hex-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-N-hex-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 520.75 g/mol, XLogP of 9.31, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-hex-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145254178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).