2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole

C28H24N6S — CID 136509156

About 2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole

2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole (PubChem CID 136509156) has the molecular formula C28H24N6S and a molecular weight of 476.61 g/mol. Its IUPAC name is 2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole
• PubChem CID: 136509156
• Molecular Formula: C28H24N6S
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.18
• IUPAC Name: 2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole
• SMILES: c1cc(-c2ccsc2)c2nc(-c3n[nH]c4ccc(-c5cncc(CN6CCCC6)c5)cc34)[nH]c2c1
• InChI: InChI=1S/C28H24N6S/c1-2-10-34(9-1)16-18-12-21(15-29-14-18)19-6-7-24-23(13-19)27(33-32-24)28-30-25-5-3-4-22(26(25)31-28)20-8-11-35-17-20/h3-8,11-15,17H,1-2,9-10,16H2,(H,30,31)(H,32,33)
• InChIKey: YMDUKZFYMCZSLT-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole?

The IUPAC name of 2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole (CID 136509156) is 2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole.

What is the SMILES notation for 2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole?

The canonical SMILES for 2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole is c1cc(-c2ccsc2)c2nc(-c3n[nH]c4ccc(-c5cncc(CN6CCCC6)c5)cc34)[nH]c2c1.

What is the InChIKey of 2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole?

The InChIKey is YMDUKZFYMCZSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6S/c1-2-10-34(9-1)16-18-12-21(15-29-14-18)19-6-7-24-23(13-19)27(33-32-24)28-30-25-5-3-4-22(26(25)31-28)20-8-11-35-17-20/h3-8,11-15,17H,1-2,9-10,16H2,(H,30,31)(H,32,33).

What are the key properties of 2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole?

2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole has a molecular weight of 476.61 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-thiophen-3-yl-1H-benzimidazole is sourced from PubChem (CID 136509156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).