2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-5-thiophen-2-yl-1H-benzimidazole

C34H22N6S — CID 141051336

IUPAC2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-5-thiophen-2-yl-1H-benzimidazole
SMILESc1csc(-c2cc3nc(-n4ncc5ccccc54)[nH]c3c(-c3[nH]cc4ccccc34)c2-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C34H22N6S/c1-4-11-23-21(9-1)18-35-32(23)31-30(26-16-20-8-2-5-12-25(20)37-26)24(29-14-7-15-41-29)17-27-33(31)39-34(38-27)40-28-13-6-3-10-22(28)19-36-40/h1-19,35,37H,(H,38,39)
InChIKeyVPDQOGGRWIWVHX-UHFFFAOYSA-N
MW546.66 g/mol
LogP8.93
Rot. Bonds4

About 2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-5-thiophen-2-yl-1H-benzimidazole

2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-5-thiophen-2-yl-1H-benzimidazole (PubChem CID 141051336) has the molecular formula C34H22N6S and a molecular weight of 546.66 g/mol. Its IUPAC name is 2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-5-thiophen-2-yl-1H-benzimidazole.

Molecular Properties

Compound Name2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-5-thiophen-2-yl-1H-benzimidazole
PubChem CID141051336
Molecular FormulaC34H22N6S
Molecular Weight546.66 g/mol
Exact Mass546.16
IUPAC Name2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-5-thiophen-2-yl-1H-benzimidazole
SMILESc1csc(-c2cc3nc(-n4ncc5ccccc54)[nH]c3c(-c3[nH]cc4ccccc34)c2-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C34H22N6S/c1-4-11-23-21(9-1)18-35-32(23)31-30(26-16-20-8-2-5-12-25(20)37-26)24(29-14-7-15-41-29)17-27-33(31)39-34(38-27)40-28-13-6-3-10-22(28)19-36-40/h1-19,35,37H,(H,38,39)
InChIKeyVPDQOGGRWIWVHX-UHFFFAOYSA-N
XLogP8.93
TPSA78.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 58.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-5-thiophen-2-yl-1H-benzimidazole?
The IUPAC name of 2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-5-thiophen-2-yl-1H-benzimidazole (CID 141051336) is 2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-5-thiophen-2-yl-1H-benzimidazole.
What is the SMILES notation for 2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-5-thiophen-2-yl-1H-benzimidazole?
The canonical SMILES for 2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-5-thiophen-2-yl-1H-benzimidazole is c1csc(-c2cc3nc(-n4ncc5ccccc54)[nH]c3c(-c3[nH]cc4ccccc34)c2-c2cc3ccccc3[nH]2)c1.
What is the InChIKey of 2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-5-thiophen-2-yl-1H-benzimidazole?
The InChIKey is VPDQOGGRWIWVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N6S/c1-4-11-23-21(9-1)18-35-32(23)31-30(26-16-20-8-2-5-12-25(20)37-26)24(29-14-7-15-41-29)17-27-33(31)39-34(38-27)40-28-13-6-3-10-22(28)19-36-40/h1-19,35,37H,(H,38,39).
What are the key properties of 2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-5-thiophen-2-yl-1H-benzimidazole?
2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-5-thiophen-2-yl-1H-benzimidazole has a molecular weight of 546.66 g/mol, XLogP of 8.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-indazol-1-yl-6-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)-5-thiophen-2-yl-1H-benzimidazole is sourced from PubChem (CID 141051336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).