3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-4-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazol-2-one

C38H23N7O3 — CID 141137452

IUPAC3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-4-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1-c1c(-c2ccc[nH]2)cc(-c2n[nH]c3ccccc23)c(-c2cccc3nonc23)c1-c1cc2ccccc2o1
InChIInChI=1S/C38H23N7O3/c46-38-40-28-13-4-5-16-30(28)45(38)37-24(26-15-8-18-39-26)20-25(35-22-10-2-3-12-27(22)41-42-35)33(23-11-7-14-29-36(23)44-48-43-29)34(37)32-19-21-9-1-6-17-31(21)47-32/h1-20,39H,(H,40,46)(H,41,42)
InChIKeyNKWRFEDHYSRIST-UHFFFAOYSA-N
MW625.65 g/mol
LogP8.47
Rot. Bonds5

About 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-4-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazol-2-one

3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-4-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazol-2-one (PubChem CID 141137452) has the molecular formula C38H23N7O3 and a molecular weight of 625.65 g/mol. Its IUPAC name is 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-4-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-4-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazol-2-one
PubChem CID141137452
Molecular FormulaC38H23N7O3
Molecular Weight625.65 g/mol
Exact Mass625.19
IUPAC Name3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-4-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1-c1c(-c2ccc[nH]2)cc(-c2n[nH]c3ccccc23)c(-c2cccc3nonc23)c1-c1cc2ccccc2o1
InChIInChI=1S/C38H23N7O3/c46-38-40-28-13-4-5-16-30(28)45(38)37-24(26-15-8-18-39-26)20-25(35-22-10-2-3-12-27(22)41-42-35)33(23-11-7-14-29-36(23)44-48-43-29)34(37)32-19-21-9-1-6-17-31(21)47-32/h1-20,39H,(H,40,46)(H,41,42)
InChIKeyNKWRFEDHYSRIST-UHFFFAOYSA-N
XLogP8.47
TPSA134.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.65
LogP ≤ 58.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-4-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-4-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-4-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazol-2-one (CID 141137452) is 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-4-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-4-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-4-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1-c1c(-c2ccc[nH]2)cc(-c2n[nH]c3ccccc23)c(-c2cccc3nonc23)c1-c1cc2ccccc2o1.
What is the InChIKey of 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-4-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazol-2-one?
The InChIKey is NKWRFEDHYSRIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N7O3/c46-38-40-28-13-4-5-16-30(28)45(38)37-24(26-15-8-18-39-26)20-25(35-22-10-2-3-12-27(22)41-42-35)33(23-11-7-14-29-36(23)44-48-43-29)34(37)32-19-21-9-1-6-17-31(21)47-32/h1-20,39H,(H,40,46)(H,41,42).
What are the key properties of 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-4-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazol-2-one?
3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-4-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazol-2-one has a molecular weight of 625.65 g/mol, XLogP of 8.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzofuran-2-yl)-3-(2,1,3-benzoxadiazol-4-yl)-4-(1H-indazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 141137452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).