2-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-iodophenoxy]-N,N-dimethylethanamine

C36H36FIN6O2 — CID 137103291

About 2-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-iodophenoxy]-N,N-dimethylethanamine

2-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-iodophenoxy]-N,N-dimethylethanamine (PubChem CID 137103291) has the molecular formula C36H36FIN6O2 and a molecular weight of 730.63 g/mol. Its IUPAC name is 2-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-iodophenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-iodophenoxy]-N,N-dimethylethanamine
• PubChem CID: 137103291
• Molecular Formula: C36H36FIN6O2
• Molecular Weight: 730.63 g/mol
• Exact Mass: 730.19
• IUPAC Name: 2-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-iodophenoxy]-N,N-dimethylethanamine
• SMILES: CN(C)CCOc1cc(I)cc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C36H36FIN6O2/c1-43(2)10-12-45-28-17-24(15-26(38)19-28)33-21-31-35(22-39-33)41-42-36(31)34-20-30-29(6-5-7-32(30)40-34)23-14-25(37)18-27(16-23)46-13-11-44-8-3-4-9-44/h5-7,14-22,40H,3-4,8-13H2,1-2H3,(H,41,42)
• InChIKey: PSOLWIVOUBDRER-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 82.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.63
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-iodophenoxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-iodophenoxy]-N,N-dimethylethanamine (CID 137103291) is 2-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-iodophenoxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-iodophenoxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-iodophenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(I)cc(-c2cc3c(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)n[nH]c3cn2)c1.

What is the InChIKey of 2-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-iodophenoxy]-N,N-dimethylethanamine?

The InChIKey is PSOLWIVOUBDRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FIN6O2/c1-43(2)10-12-45-28-17-24(15-26(38)19-28)33-21-31-35(22-39-33)41-42-36(31)34-20-30-29(6-5-7-32(30)40-34)23-14-25(37)18-27(16-23)46-13-11-44-8-3-4-9-44/h5-7,14-22,40H,3-4,8-13H2,1-2H3,(H,41,42).

What are the key properties of 2-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-iodophenoxy]-N,N-dimethylethanamine?

2-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-iodophenoxy]-N,N-dimethylethanamine has a molecular weight of 730.63 g/mol, XLogP of 7.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-iodophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137103291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).