3-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]indazol-5-yl]-5-ethylphenol

C60H51F2N11O3 — CID 145252205

About 3-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]indazol-5-yl]-5-ethylphenol

3-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]indazol-5-yl]-5-ethylphenol (PubChem CID 145252205) has the molecular formula C60H51F2N11O3 and a molecular weight of 1012.14 g/mol. Its IUPAC name is 3-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]indazol-5-yl]-5-ethylphenol.

Molecular Properties

• Compound Name: 3-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]indazol-5-yl]-5-ethylphenol
• PubChem CID: 145252205
• Molecular Formula: C60H51F2N11O3
• Molecular Weight: 1012.14 g/mol
• Exact Mass: 1011.41
• IUPAC Name: 3-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]indazol-5-yl]-5-ethylphenol
• SMILES: CCc1cc(O)cc(-c2ccc3c(c2)c(-c2cc4c(-c5cc(F)cc(OCCN(C)C)c5)nccc4[nH]2)nn3N(C)CCOc2cc(F)cc(-c3nccc4[nH]c(-c5n[nH]c6ccc(-c7ccncc7)cc56)cc34)c2)c1
• InChI: InChI=1S/C60H51F2N11O3/c1-5-35-22-39(26-44(74)23-35)38-7-9-56-50(30-38)60(55-34-49-52(67-55)13-17-65-58(49)40-24-42(61)31-45(27-40)75-20-18-71(2)3)70-73(56)72(4)19-21-76-46-28-41(25-43(62)32-46)57-48-33-54(66-51(48)12-16-64-57)59-47-29-37(6-8-53(47)68-69-59)36-10-14-63-15-11-36/h6-17,22-34,66-67,74H,5,18-21H2,1-4H3,(H,68,69)
• InChIKey: CPUMOVDUOLPZAC-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 161.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.14
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]indazol-5-yl]-5-ethylphenol?

The IUPAC name of 3-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]indazol-5-yl]-5-ethylphenol (CID 145252205) is 3-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]indazol-5-yl]-5-ethylphenol.

What is the SMILES notation for 3-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]indazol-5-yl]-5-ethylphenol?

The canonical SMILES for 3-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]indazol-5-yl]-5-ethylphenol is CCc1cc(O)cc(-c2ccc3c(c2)c(-c2cc4c(-c5cc(F)cc(OCCN(C)C)c5)nccc4[nH]2)nn3N(C)CCOc2cc(F)cc(-c3nccc4[nH]c(-c5n[nH]c6ccc(-c7ccncc7)cc56)cc34)c2)c1.

What is the InChIKey of 3-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]indazol-5-yl]-5-ethylphenol?

The InChIKey is CPUMOVDUOLPZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H51F2N11O3/c1-5-35-22-39(26-44(74)23-35)38-7-9-56-50(30-38)60(55-34-49-52(67-55)13-17-65-58(49)40-24-42(61)31-45(27-40)75-20-18-71(2)3)70-73(56)72(4)19-21-76-46-28-41(25-43(62)32-46)57-48-33-54(66-51(48)12-16-64-57)59-47-29-37(6-8-53(47)68-69-59)36-10-14-63-15-11-36/h6-17,22-34,66-67,74H,5,18-21H2,1-4H3,(H,68,69).

What are the key properties of 3-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]indazol-5-yl]-5-ethylphenol?

3-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]indazol-5-yl]-5-ethylphenol has a molecular weight of 1012.14 g/mol, XLogP of 12.20, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]indazol-5-yl]-5-ethylphenol is sourced from PubChem (CID 145252205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).