1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol

C37H39FN6O2 — CID 137308961

About 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol

1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol (PubChem CID 137308961) has the molecular formula C37H39FN6O2 and a molecular weight of 618.76 g/mol. Its IUPAC name is 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
• PubChem CID: 137308961
• Molecular Formula: C37H39FN6O2
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.31
• IUPAC Name: 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
• SMILES: CC(C)CC(O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C37H39FN6O2/c1-23(2)14-36(45)40-28-16-26(21-39-22-28)24-8-9-34-32(18-24)37(43-42-34)35-20-31-30(6-5-7-33(31)41-35)25-15-27(38)19-29(17-25)46-13-12-44-10-3-4-11-44/h5-9,15-23,36,40-41,45H,3-4,10-14H2,1-2H3,(H,42,43)
• InChIKey: GXHMZNPUDJRETJ-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 102.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?

The IUPAC name of 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol (CID 137308961) is 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol.

What is the SMILES notation for 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?

The canonical SMILES for 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol is CC(C)CC(O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1.

What is the InChIKey of 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?

The InChIKey is GXHMZNPUDJRETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN6O2/c1-23(2)14-36(45)40-28-16-26(21-39-22-28)24-8-9-34-32(18-24)37(43-42-34)35-20-31-30(6-5-7-33(31)41-35)25-15-27(38)19-29(17-25)46-13-12-44-10-3-4-11-44/h5-9,15-23,36,40-41,45H,3-4,10-14H2,1-2H3,(H,42,43).

What are the key properties of 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?

1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol has a molecular weight of 618.76 g/mol, XLogP of 7.83, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 137308961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).