3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazole

C32H29FN6O2 — CID 137087816

About 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazole

3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazole (PubChem CID 137087816) has the molecular formula C32H29FN6O2 and a molecular weight of 548.62 g/mol. Its IUPAC name is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazole.

Molecular Properties

• Compound Name: 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazole
• PubChem CID: 137087816
• Molecular Formula: C32H29FN6O2
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.23
• IUPAC Name: 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazole
• SMILES: COc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN7CCCC7)c6)cc45)cc23)c1
• InChI: InChI=1S/C32H29FN6O2/c1-40-24-11-21(10-23(33)14-24)28-18-35-19-31-26(28)15-30(36-31)32-27-13-20(4-5-29(27)37-38-32)22-12-25(17-34-16-22)41-9-8-39-6-2-3-7-39/h4-5,10-19,36H,2-3,6-9H2,1H3,(H,37,38)
• InChIKey: XWTYOZGXJLPCPG-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 91.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazole?

The IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazole (CID 137087816) is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazole.

What is the SMILES notation for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazole?

The canonical SMILES for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazole is COc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN7CCCC7)c6)cc45)cc23)c1.

What is the InChIKey of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazole?

The InChIKey is XWTYOZGXJLPCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O2/c1-40-24-11-21(10-23(33)14-24)28-18-35-19-31-26(28)15-30(36-31)32-27-13-20(4-5-29(27)37-38-32)22-12-25(17-34-16-22)41-9-8-39-6-2-3-7-39/h4-5,10-19,36H,2-3,6-9H2,1H3,(H,37,38).

What are the key properties of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazole?

3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazole has a molecular weight of 548.62 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 137087816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).