3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole

C33H30FN5O2 — CID 137088878

About 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole (PubChem CID 137088878) has the molecular formula C33H30FN5O2 and a molecular weight of 547.63 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole
• PubChem CID: 137088878
• Molecular Formula: C33H30FN5O2
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.24
• IUPAC Name: 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole
• SMILES: COc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C33H30FN5O2/c1-40-26-15-23(19-35-20-26)21-7-8-31-29(16-21)33(38-37-31)32-18-28-27(5-4-6-30(28)36-32)22-13-24(34)17-25(14-22)41-12-11-39-9-2-3-10-39/h4-8,13-20,36H,2-3,9-12H2,1H3,(H,37,38)
• InChIKey: ZONJSISEZUOPKS-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 79.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole (CID 137088878) is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole.

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

The canonical SMILES for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole is COc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1.

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

The InChIKey is ZONJSISEZUOPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O2/c1-40-26-15-23(19-35-20-26)21-7-8-31-29(16-21)33(38-37-31)32-18-28-27(5-4-6-30(28)36-32)22-13-24(34)17-25(14-22)41-12-11-39-9-2-3-10-39/h4-8,13-20,36H,2-3,9-12H2,1H3,(H,37,38).

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

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole has a molecular weight of 547.63 g/mol, XLogP of 7.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-indazole is sourced from PubChem (CID 137088878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).