(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

C44H50FN5 — CID 145248226

About (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145248226) has the molecular formula C44H50FN5 and a molecular weight of 667.92 g/mol. Its IUPAC name is (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145248226
• Molecular Formula: C44H50FN5
• Molecular Weight: 667.92 g/mol
• Exact Mass: 667.41
• IUPAC Name: (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-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(-c5cc(F)cc(CCCN6CCCC6)c5)cccc4[nH]3)c2c1)NC(=C)CC1CCCCC1
• InChI: InChI=1S/C44H50FN5/c1-4-33(27-37(5-2)46-30(3)23-31-13-7-6-8-14-31)34-18-19-42-40(28-34)44(49-48-42)43-29-39-38(16-11-17-41(39)47-43)35-24-32(25-36(45)26-35)15-12-22-50-20-9-10-21-50/h4-5,11,16-19,24-29,31,46-47H,2-3,6-10,12-15,20-23H2,1H3,(H,48,49)/b33-4+,37-27+
• InChIKey: IVPBGZYVYMVCPR-ZRQPXTKPSA-N
• XLogP: 11.09
• TPSA: 59.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.92
LogP ≤ 5	11.09
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-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (CID 145248226) is (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-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(-c5cc(F)cc(CCCN6CCCC6)c5)cccc4[nH]3)c2c1)NC(=C)CC1CCCCC1.

What is the InChIKey of (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is IVPBGZYVYMVCPR-ZRQPXTKPSA-N. The full InChI is InChI=1S/C44H50FN5/c1-4-33(27-37(5-2)46-30(3)23-31-13-7-6-8-14-31)34-18-19-42-40(28-34)44(49-48-42)43-29-39-38(16-11-17-41(39)47-43)35-24-32(25-36(45)26-35)15-12-22-50-20-9-10-21-50/h4-5,11,16-19,24-29,31,46-47H,2-3,6-10,12-15,20-23H2,1H3,(H,48,49)/b33-4+,37-27+.

What are the key properties of (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 667.92 g/mol, XLogP of 11.09, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145248226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).