3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole

C28H24N6O — CID 136509609

IUPAC3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
SMILESc1cc(-c2ccoc2)c2nc(-c3n[nH]c4ccc(-c5cncc(CN6CCCC6)c5)cc34)[nH]c2c1
InChIInChI=1S/C28H24N6O/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)
InChIKeyZGYLBXFAHKOYPQ-UHFFFAOYSA-N
MW460.54 g/mol
LogP6.02
Rot. Bonds5

About 3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole

3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (PubChem CID 136509609) has the molecular formula C28H24N6O and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
PubChem CID136509609
Molecular FormulaC28H24N6O
Molecular Weight460.54 g/mol
Exact Mass460.20
IUPAC Name3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
SMILESc1cc(-c2ccoc2)c2nc(-c3n[nH]c4ccc(-c5cncc(CN6CCCC6)c5)cc34)[nH]c2c1
InChIInChI=1S/C28H24N6O/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)
InChIKeyZGYLBXFAHKOYPQ-UHFFFAOYSA-N
XLogP6.02
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole (CID 136509609) is 3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is c1cc(-c2ccoc2)c2nc(-c3n[nH]c4ccc(-c5cncc(CN6CCCC6)c5)cc34)[nH]c2c1.
What is the InChIKey of 3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
The InChIKey is ZGYLBXFAHKOYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O/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 3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole?
3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole has a molecular weight of 460.54 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 136509609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).