3-[2-(1H-indol-2-yl)-7-isoquinolin-1-yl-3,5-bis(1H-pyrrol-2-yl)-6-quinolin-2-ylbenzimidazol-4-yl]-1,2-thiazole

C44H28N8S — CID 141135343

IUPAC3-[2-(1H-indol-2-yl)-7-isoquinolin-1-yl-3,5-bis(1H-pyrrol-2-yl)-6-quinolin-2-ylbenzimidazol-4-yl]-1,2-thiazole
SMILESc1c[nH]c(-c2c(-c3ccc4ccccc4n3)c(-c3nccc4ccccc34)c3nc(-c4cc5ccccc5[nH]4)n(-c4ccc[nH]4)c3c2-c2ccsn2)c1
InChIInChI=1S/C44H28N8S/c1-4-12-29-26(9-1)19-23-47-41(29)40-38(33-18-17-27-10-2-5-13-30(27)48-33)37(32-15-7-21-45-32)39(34-20-24-53-51-34)43-42(40)50-44(52(43)36-16-8-22-46-36)35-25-28-11-3-6-14-31(28)49-35/h1-25,45-46,49H
InChIKeyVMLYZQWEUIJSKR-UHFFFAOYSA-N
MW700.83 g/mol
LogP11.05
Rot. Bonds6

About 3-[2-(1H-indol-2-yl)-7-isoquinolin-1-yl-3,5-bis(1H-pyrrol-2-yl)-6-quinolin-2-ylbenzimidazol-4-yl]-1,2-thiazole

3-[2-(1H-indol-2-yl)-7-isoquinolin-1-yl-3,5-bis(1H-pyrrol-2-yl)-6-quinolin-2-ylbenzimidazol-4-yl]-1,2-thiazole (PubChem CID 141135343) has the molecular formula C44H28N8S and a molecular weight of 700.83 g/mol. Its IUPAC name is 3-[2-(1H-indol-2-yl)-7-isoquinolin-1-yl-3,5-bis(1H-pyrrol-2-yl)-6-quinolin-2-ylbenzimidazol-4-yl]-1,2-thiazole.

Molecular Properties

Compound Name3-[2-(1H-indol-2-yl)-7-isoquinolin-1-yl-3,5-bis(1H-pyrrol-2-yl)-6-quinolin-2-ylbenzimidazol-4-yl]-1,2-thiazole
PubChem CID141135343
Molecular FormulaC44H28N8S
Molecular Weight700.83 g/mol
Exact Mass700.22
IUPAC Name3-[2-(1H-indol-2-yl)-7-isoquinolin-1-yl-3,5-bis(1H-pyrrol-2-yl)-6-quinolin-2-ylbenzimidazol-4-yl]-1,2-thiazole
SMILESc1c[nH]c(-c2c(-c3ccc4ccccc4n3)c(-c3nccc4ccccc34)c3nc(-c4cc5ccccc5[nH]4)n(-c4ccc[nH]4)c3c2-c2ccsn2)c1
InChIInChI=1S/C44H28N8S/c1-4-12-29-26(9-1)19-23-47-41(29)40-38(33-18-17-27-10-2-5-13-30(27)48-33)37(32-15-7-21-45-32)39(34-20-24-53-51-34)43-42(40)50-44(52(43)36-16-8-22-46-36)35-25-28-11-3-6-14-31(28)49-35/h1-25,45-46,49H
InChIKeyVMLYZQWEUIJSKR-UHFFFAOYSA-N
XLogP11.05
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.83
LogP ≤ 511.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-(1H-indol-2-yl)-7-isoquinolin-1-yl-3,5-bis(1H-pyrrol-2-yl)-6-quinolin-2-ylbenzimidazol-4-yl]-1,2-thiazole with MolForge

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Related Compounds

N-methyl-1-(1,5,6,7-tetramethylindol-4-yl)-1-(4,5,6-trimethyl-1H-inden-2-yl)ethanamine;N-methyl-1-(4,5,6-trimethyl-1H-inden-2-yl)-1-(5,6,7-trimethyl-1H-indol-4-yl)ethanamine;1-(1,5,6,7-tetramethylindol-4-yl)-1-(4,5,6-trimethyl-1H-inden-2-yl)ethanamine;4,5,6-trimethyl-2-[1,1,1-trifluoro-2-(1,5,6,7-tetramethylindol-4-yl)propan-2-yl]-1H-benzimidazole
CID 157855462
1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;4-methylphenanthro[9,10-b]pyrazin-4-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium
CID 160863867
1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium
CID 161403451
1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium
CID 161472468
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-9-thiophen-3-ylpurine-2,6-diamine
CID 117093349
7-[2-(9H-carbazol-1-yl)-1-phenylbenzimidazol-4-yl]-3-phenyl-9-pyridin-2-yl-2-(trifluoromethyl)carbazole
CID 176642485
2-[1-phenyl-2-[6-(trifluoromethyl)-9H-carbazol-1-yl]benzimidazol-4-yl]-9-pyridin-2-yl-6-pyridin-4-ylcarbazole
CID 176642826
9,9-difluoro-3-[1-phenyl-2-(5-phenyl-9H-carbazol-1-yl)benzimidazol-4-yl]-10-pyridin-2-ylacridine
CID 176643075
9-Phenyl-1,4,5-tris(1-phenylbenzimidazol-2-yl)-7-(3-phenylimidazo[4,5-b]pyridin-2-yl)carbazole
CID 23391350
5-(1H-imidazol-2-yl)-4-[9-[8-[8-[5-(1H-imidazol-2-yl)-1,3-thiazol-4-yl]pyrido[2,3-b]indol-9-yl]dibenzothiophen-2-yl]pyrido[2,3-b]indol-8-yl]-1,3-thiazole
CID 57958352
2-methyl-6-[2-[4-[6-[2-(5-methyl-2-pyridinyl)-3H-benzimidazol-5-yl]-1H-indol-2-yl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 58422109
2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenyl-7H-purin-9-ium-8-yl)phenyl]-1,3-benzothiazole
CID 59439659

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-indol-2-yl)-7-isoquinolin-1-yl-3,5-bis(1H-pyrrol-2-yl)-6-quinolin-2-ylbenzimidazol-4-yl]-1,2-thiazole?
The IUPAC name of 3-[2-(1H-indol-2-yl)-7-isoquinolin-1-yl-3,5-bis(1H-pyrrol-2-yl)-6-quinolin-2-ylbenzimidazol-4-yl]-1,2-thiazole (CID 141135343) is 3-[2-(1H-indol-2-yl)-7-isoquinolin-1-yl-3,5-bis(1H-pyrrol-2-yl)-6-quinolin-2-ylbenzimidazol-4-yl]-1,2-thiazole.
What is the SMILES notation for 3-[2-(1H-indol-2-yl)-7-isoquinolin-1-yl-3,5-bis(1H-pyrrol-2-yl)-6-quinolin-2-ylbenzimidazol-4-yl]-1,2-thiazole?
The canonical SMILES for 3-[2-(1H-indol-2-yl)-7-isoquinolin-1-yl-3,5-bis(1H-pyrrol-2-yl)-6-quinolin-2-ylbenzimidazol-4-yl]-1,2-thiazole is c1c[nH]c(-c2c(-c3ccc4ccccc4n3)c(-c3nccc4ccccc34)c3nc(-c4cc5ccccc5[nH]4)n(-c4ccc[nH]4)c3c2-c2ccsn2)c1.
What is the InChIKey of 3-[2-(1H-indol-2-yl)-7-isoquinolin-1-yl-3,5-bis(1H-pyrrol-2-yl)-6-quinolin-2-ylbenzimidazol-4-yl]-1,2-thiazole?
The InChIKey is VMLYZQWEUIJSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N8S/c1-4-12-29-26(9-1)19-23-47-41(29)40-38(33-18-17-27-10-2-5-13-30(27)48-33)37(32-15-7-21-45-32)39(34-20-24-53-51-34)43-42(40)50-44(52(43)36-16-8-22-46-36)35-25-28-11-3-6-14-31(28)49-35/h1-25,45-46,49H.
What are the key properties of 3-[2-(1H-indol-2-yl)-7-isoquinolin-1-yl-3,5-bis(1H-pyrrol-2-yl)-6-quinolin-2-ylbenzimidazol-4-yl]-1,2-thiazole?
3-[2-(1H-indol-2-yl)-7-isoquinolin-1-yl-3,5-bis(1H-pyrrol-2-yl)-6-quinolin-2-ylbenzimidazol-4-yl]-1,2-thiazole has a molecular weight of 700.83 g/mol, XLogP of 11.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-indol-2-yl)-7-isoquinolin-1-yl-3,5-bis(1H-pyrrol-2-yl)-6-quinolin-2-ylbenzimidazol-4-yl]-1,2-thiazole is sourced from PubChem (CID 141135343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).