4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-1H-benzimidazole

C46H28N6OS — CID 141279806

IUPAC4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3c(-c4cc5ccccc5s4)c(-c4occ5ccccc45)c4nc(-n5ncc6ccccc65)[nH]c4c3-c3[nH]cc4ccccc34)cc2c1
InChIInChI=1S/C46H28N6OS/c1-6-16-31-28(13-1)23-47-42(31)40-38(34-21-26-11-3-8-18-33(26)49-34)39(37-22-27-12-5-10-20-36(27)54-37)41(45-32-17-7-2-15-30(32)25-53-45)44-43(40)50-46(51-44)52-35-19-9-4-14-29(35)24-48-52/h1-25,47,49H,(H,50,51)
InChIKeyPKJBHGBQRFUYLG-UHFFFAOYSA-N
MW712.84 g/mol
LogP12.49
Rot. Bonds5

About 4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-1H-benzimidazole

4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-1H-benzimidazole (PubChem CID 141279806) has the molecular formula C46H28N6OS and a molecular weight of 712.84 g/mol. Its IUPAC name is 4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-1H-benzimidazole
PubChem CID141279806
Molecular FormulaC46H28N6OS
Molecular Weight712.84 g/mol
Exact Mass712.20
IUPAC Name4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3c(-c4cc5ccccc5s4)c(-c4occ5ccccc45)c4nc(-n5ncc6ccccc65)[nH]c4c3-c3[nH]cc4ccccc34)cc2c1
InChIInChI=1S/C46H28N6OS/c1-6-16-31-28(13-1)23-47-42(31)40-38(34-21-26-11-3-8-18-33(26)49-34)39(37-22-27-12-5-10-20-36(27)54-37)41(45-32-17-7-2-15-30(32)25-53-45)44-43(40)50-46(51-44)52-35-19-9-4-14-29(35)24-48-52/h1-25,47,49H,(H,50,51)
InChIKeyPKJBHGBQRFUYLG-UHFFFAOYSA-N
XLogP12.49
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.84
LogP ≤ 512.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-1H-benzimidazole with MolForge

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Related Compounds

1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
CID 67067518
7-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-1H-benzimidazole
CID 91806154
4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline
CID 123167562
N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 137099571
5-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-1-(7H-purin-2-yl)-4-(1H-pyrazol-3-yl)-9H-carbazole
CID 140969703
2-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-indazol-1-yl-1,3-benzothiazole
CID 141018503
1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole
CID 141019378
6-(1-benzofuran-2-yl)-5-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)indazole
CID 141039510
1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole
CID 141041363
2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-pyrazin-2-yl-1,3-benzothiazole
CID 141050937
7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole
CID 141050966
2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-ylphenyl]-1H-benzimidazole
CID 141050991

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-1H-benzimidazole?
The IUPAC name of 4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-1H-benzimidazole (CID 141279806) is 4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-1H-benzimidazole.
What is the SMILES notation for 4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-1H-benzimidazole?
The canonical SMILES for 4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-1H-benzimidazole is c1ccc2[nH]c(-c3c(-c4cc5ccccc5s4)c(-c4occ5ccccc45)c4nc(-n5ncc6ccccc65)[nH]c4c3-c3[nH]cc4ccccc34)cc2c1.
What is the InChIKey of 4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-1H-benzimidazole?
The InChIKey is PKJBHGBQRFUYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6OS/c1-6-16-31-28(13-1)23-47-42(31)40-38(34-21-26-11-3-8-18-33(26)49-34)39(37-22-27-12-5-10-20-36(27)54-37)41(45-32-17-7-2-15-30(32)25-53-45)44-43(40)50-46(51-44)52-35-19-9-4-14-29(35)24-48-52/h1-25,47,49H,(H,50,51).
What are the key properties of 4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-1H-benzimidazole?
4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-1H-benzimidazole has a molecular weight of 712.84 g/mol, XLogP of 12.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-1H-benzimidazole is sourced from PubChem (CID 141279806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).