(3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine

C32H33FN6 — CID 145254896

About (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145254896) has the molecular formula C32H33FN6 and a molecular weight of 520.66 g/mol. Its IUPAC name is (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145254896
• Molecular Formula: C32H33FN6
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.28
• IUPAC Name: (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(N)=C\C(=C/C)c1cc2c(-c3cc4c(-c5cc(F)cc(CCCN(C)C)c5)cccc4[nH]3)n[nH]c2cn1
• InChI: InChI=1S/C32H33FN6/c1-5-21(16-24(34)6-2)29-18-27-31(19-35-29)37-38-32(27)30-17-26-25(10-7-11-28(26)36-30)22-13-20(14-23(33)15-22)9-8-12-39(3)4/h5-7,10-11,13-19,36H,2,8-9,12,34H2,1,3-4H3,(H,37,38)/b21-5+,24-16+
• InChIKey: ISXIHRWEUMMUHU-XCTCJFMWSA-N
• XLogP: 6.84
• TPSA: 86.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	6.84
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)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine (CID 145254896) is (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(N)=C\C(=C/C)c1cc2c(-c3cc4c(-c5cc(F)cc(CCCN(C)C)c5)cccc4[nH]3)n[nH]c2cn1.

What is the InChIKey of (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is ISXIHRWEUMMUHU-XCTCJFMWSA-N. The full InChI is InChI=1S/C32H33FN6/c1-5-21(16-24(34)6-2)29-18-27-31(19-35-29)37-38-32(27)30-17-26-25(10-7-11-28(26)36-30)22-13-20(14-23(33)15-22)9-8-12-39(3)4/h5-7,10-11,13-19,36H,2,8-9,12,34H2,1,3-4H3,(H,37,38)/b21-5+,24-16+.

What are the key properties of (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 520.66 g/mol, XLogP of 6.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145254896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).