1-(1H-benzimidazol-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-(1H-pyrazol-3-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-ylindazole

C36H24N10S — CID 141062228

IUPAC1-(1H-benzimidazol-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-(1H-pyrazol-3-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-ylindazole
SMILESc1c[nH]c(-c2c(-c3cc[nH]n3)c(-c3ncc[nH]3)c3c(-c4cc5ccccc5[nH]4)nn(-c4nc5ccccc5[nH]4)c3c2-c2cccs2)c1
InChIInChI=1S/C36H24N10S/c1-2-8-21-20(7-1)19-26(41-21)33-32-31(35-38-16-17-39-35)29(25-13-15-40-44-25)28(24-11-5-14-37-24)30(27-12-6-18-47-27)34(32)46(45-33)36-42-22-9-3-4-10-23(22)43-36/h1-19,37,41H,(H,38,39)(H,40,44)(H,42,43)
InChIKeyXCKYWUAPOHJQEO-UHFFFAOYSA-N
MW628.73 g/mol
LogP8.55
Rot. Bonds6

About 1-(1H-benzimidazol-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-(1H-pyrazol-3-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-ylindazole

1-(1H-benzimidazol-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-(1H-pyrazol-3-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-ylindazole (PubChem CID 141062228) has the molecular formula C36H24N10S and a molecular weight of 628.73 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-(1H-pyrazol-3-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-ylindazole.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-(1H-pyrazol-3-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-ylindazole
PubChem CID141062228
Molecular FormulaC36H24N10S
Molecular Weight628.73 g/mol
Exact Mass628.19
IUPAC Name1-(1H-benzimidazol-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-(1H-pyrazol-3-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-ylindazole
SMILESc1c[nH]c(-c2c(-c3cc[nH]n3)c(-c3ncc[nH]3)c3c(-c4cc5ccccc5[nH]4)nn(-c4nc5ccccc5[nH]4)c3c2-c2cccs2)c1
InChIInChI=1S/C36H24N10S/c1-2-8-21-20(7-1)19-26(41-21)33-32-31(35-38-16-17-39-35)29(25-13-15-40-44-25)28(24-11-5-14-37-24)30(27-12-6-18-47-27)34(32)46(45-33)36-42-22-9-3-4-10-23(22)43-36/h1-19,37,41H,(H,38,39)(H,40,44)(H,42,43)
InChIKeyXCKYWUAPOHJQEO-UHFFFAOYSA-N
XLogP8.55
TPSA135.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 58.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-(1H-pyrazol-3-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-ylindazole?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-(1H-pyrazol-3-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-ylindazole (CID 141062228) is 1-(1H-benzimidazol-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-(1H-pyrazol-3-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-ylindazole.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-(1H-pyrazol-3-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-ylindazole?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-(1H-pyrazol-3-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-ylindazole is c1c[nH]c(-c2c(-c3cc[nH]n3)c(-c3ncc[nH]3)c3c(-c4cc5ccccc5[nH]4)nn(-c4nc5ccccc5[nH]4)c3c2-c2cccs2)c1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-(1H-pyrazol-3-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-ylindazole?
The InChIKey is XCKYWUAPOHJQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N10S/c1-2-8-21-20(7-1)19-26(41-21)33-32-31(35-38-16-17-39-35)29(25-13-15-40-44-25)28(24-11-5-14-37-24)30(27-12-6-18-47-27)34(32)46(45-33)36-42-22-9-3-4-10-23(22)43-36/h1-19,37,41H,(H,38,39)(H,40,44)(H,42,43).
What are the key properties of 1-(1H-benzimidazol-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-(1H-pyrazol-3-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-ylindazole?
1-(1H-benzimidazol-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-(1H-pyrazol-3-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-ylindazole has a molecular weight of 628.73 g/mol, XLogP of 8.55, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-4-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-(1H-pyrazol-3-yl)-6-(1H-pyrrol-2-yl)-7-thiophen-2-ylindazole is sourced from PubChem (CID 141062228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).