1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone

C33H26N6OS — CID 137114415

About 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone (PubChem CID 137114415) has the molecular formula C33H26N6OS and a molecular weight of 554.68 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 137114415
• Molecular Formula: C33H26N6OS
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.19
• IUPAC Name: 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)nc45)cc23)s1
• InChI: InChI=1S/C33H26N6OS/c1-20(40)30-12-13-31(41-30)24-8-5-9-27-25(24)15-29(36-27)33-32-28(38-39-33)11-10-26(37-32)23-14-22(18-35-19-23)17-34-16-21-6-3-2-4-7-21/h2-15,18-19,34,36H,16-17H2,1H3,(H,38,39)
• InChIKey: JQLORUZTWCPJPY-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone (CID 137114415) is 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)nc45)cc23)s1.

What is the InChIKey of 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone?

The InChIKey is JQLORUZTWCPJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6OS/c1-20(40)30-12-13-31(41-30)24-8-5-9-27-25(24)15-29(36-27)33-32-28(38-39-33)11-10-26(37-32)23-14-22(18-35-19-23)17-34-16-21-6-3-2-4-7-21/h2-15,18-19,34,36H,16-17H2,1H3,(H,38,39).

What are the key properties of 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone?

1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone has a molecular weight of 554.68 g/mol, XLogP of 7.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137114415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).