2-[5-(1H-benzimidazol-2-yl)-7-(furan-2-yl)-6-(1H-imidazol-2-yl)-1-pyridin-2-yl-4-pyrimidin-2-yl-3-thiophen-2-ylindol-2-yl]quinoline

C44H27N9OS — CID 141084873

IUPAC2-[5-(1H-benzimidazol-2-yl)-7-(furan-2-yl)-6-(1H-imidazol-2-yl)-1-pyridin-2-yl-4-pyrimidin-2-yl-3-thiophen-2-ylindol-2-yl]quinoline
SMILESc1ccc(-n2c(-c3ccc4ccccc4n3)c(-c3cccs3)c3c(-c4ncccn4)c(-c4nc5ccccc5[nH]4)c(-c4ncc[nH]4)c(-c4ccco4)c32)nc1
InChIInChI=1S/C44H27N9OS/c1-2-11-27-26(10-1)17-18-30(50-27)40-35(32-15-8-25-55-32)36-38(43-46-20-9-21-47-43)39(44-51-28-12-3-4-13-29(28)52-44)37(42-48-22-23-49-42)34(31-14-7-24-54-31)41(36)53(40)33-16-5-6-19-45-33/h1-25H,(H,48,49)(H,51,52)
InChIKeyKZPBIQRHWQTFRW-UHFFFAOYSA-N
MW729.83 g/mol
LogP10.62
Rot. Bonds7

About 2-[5-(1H-benzimidazol-2-yl)-7-(furan-2-yl)-6-(1H-imidazol-2-yl)-1-pyridin-2-yl-4-pyrimidin-2-yl-3-thiophen-2-ylindol-2-yl]quinoline

2-[5-(1H-benzimidazol-2-yl)-7-(furan-2-yl)-6-(1H-imidazol-2-yl)-1-pyridin-2-yl-4-pyrimidin-2-yl-3-thiophen-2-ylindol-2-yl]quinoline (PubChem CID 141084873) has the molecular formula C44H27N9OS and a molecular weight of 729.83 g/mol. Its IUPAC name is 2-[5-(1H-benzimidazol-2-yl)-7-(furan-2-yl)-6-(1H-imidazol-2-yl)-1-pyridin-2-yl-4-pyrimidin-2-yl-3-thiophen-2-ylindol-2-yl]quinoline.

Molecular Properties

Compound Name2-[5-(1H-benzimidazol-2-yl)-7-(furan-2-yl)-6-(1H-imidazol-2-yl)-1-pyridin-2-yl-4-pyrimidin-2-yl-3-thiophen-2-ylindol-2-yl]quinoline
PubChem CID141084873
Molecular FormulaC44H27N9OS
Molecular Weight729.83 g/mol
Exact Mass729.21
IUPAC Name2-[5-(1H-benzimidazol-2-yl)-7-(furan-2-yl)-6-(1H-imidazol-2-yl)-1-pyridin-2-yl-4-pyrimidin-2-yl-3-thiophen-2-ylindol-2-yl]quinoline
SMILESc1ccc(-n2c(-c3ccc4ccccc4n3)c(-c3cccs3)c3c(-c4ncccn4)c(-c4nc5ccccc5[nH]4)c(-c4ncc[nH]4)c(-c4ccco4)c32)nc1
InChIInChI=1S/C44H27N9OS/c1-2-11-27-26(10-1)17-18-30(50-27)40-35(32-15-8-25-55-32)36-38(43-46-20-9-21-47-43)39(44-51-28-12-3-4-13-29(28)52-44)37(42-48-22-23-49-42)34(31-14-7-24-54-31)41(36)53(40)33-16-5-6-19-45-33/h1-25H,(H,48,49)(H,51,52)
InChIKeyKZPBIQRHWQTFRW-UHFFFAOYSA-N
XLogP10.62
TPSA126.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.83
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-(1H-benzimidazol-2-yl)-7-(furan-2-yl)-6-(1H-imidazol-2-yl)-1-pyridin-2-yl-4-pyrimidin-2-yl-3-thiophen-2-ylindol-2-yl]quinoline with MolForge

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Related Compounds

tert-butylbenzene;bis(6-tert-butyl-1H-benzimidazole);1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);4-tert-butyl-1,1-difluorocyclohexane;bis(2-tert-butylfuran);3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;6-tert-butylquinoline;2-tert-butylthiophene;2-methylpropane;piperidine
CID 157716365
N-[3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide
CID 159780650
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(furan-3-yl)-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(5-methyl-1H-imidazol-3-ium-3-yl)-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-thiophen-3-yl-3H-imidazo[4,5-c]pyridine
CID 159968877
6-(1-tert-butylcyclopropyl)-1H-benzimidazole;6-(1-tert-butylcyclopropyl)cinnoline;3-(1-tert-butylcyclopropyl)-5-fluoropyridine;5-(1-tert-butylcyclopropyl)-1H-indazole;(1-tert-butylcyclopropyl)methylbenzene;7-[(1-tert-butylcyclopropyl)methyl]cinnoline;2-[(1-tert-butylcyclopropyl)methyl]-5-fluoropyridine;2-[(1-tert-butylcyclopropyl)methyl]furan;6-[(1-tert-butylcyclopropyl)methyl]-1-methylbenzimidazole;4-[(1-tert-butylcyclopropyl)methyl]pyridazine;2-[(1-tert-butylcyclopropyl)methyl]pyridine;3-[(1-tert-butylcyclopropyl)methyl]pyridine;4-[(1-tert-butylcyclopropyl)methyl]pyridine;6-[(1-tert-butylcyclopropyl)methyl]quinoline;bis(6-[(1-tert-butylcyclopropyl)methyl]quinoxaline);2-[(1-tert-butylcyclopropyl)methyl]thiophene;2-[(1-tert-butylcyclopropyl)methyl]-5-(trifluoromethyl)pyridine;7-(1-tert-butylcyclopropyl)quinoline;6-(1-tert-butylcyclopropyl)quinoxaline
CID 160786197
bis(6-tert-butyl-1H-benzimidazole);1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);4-tert-butyl-1,1-difluorocyclohexane;bis(2-tert-butylfuran);3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylnaphthalene;3-tert-butyl-1,2-oxazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;6-tert-butylquinoline;2-tert-butylthiophene;2-methylpropane;piperidine
CID 161428508
bis(6-tert-butyl-1H-benzimidazole);1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);4-tert-butyl-1,1-difluorocyclohexane;bis(2-tert-butylfuran);3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylnaphthalene;1-tert-butylpiperidine;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;6-tert-butylquinoline;2-tert-butylthiophene
CID 165068091
2-(5-tert-butyl-2-methylbenzimidazol-1-yl)-N,N-dimethylethanamine;N,N-dimethyl-2-(6-propan-2-yl-1-benzofuran-3-yl)ethanamine;N,N-dimethyl-2-(6-propan-2-yl-1-benzothiophen-3-yl)ethanamine;N,N-dimethyl-1-(7-propan-2-yl-1,3-dihydro-2-benzothiophen-4-yl)piperidin-4-amine;N,N-dimethyl-1-(4-propan-2-yl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-7-yl)piperidin-4-amine;N,N-dimethyl-2-(5-propan-2-ylimidazo[4,5-b]pyridin-1-yl)ethanamine;N,N-dimethyl-2-(5-propan-2-ylindol-1-yl)ethanamine;N,N-dimethyl-2-(5-propan-2-ylpyrrolo[3,2-b]pyridin-1-yl)ethanamine;N,N-dimethyl-2-[5-propan-2-yl-2-(trifluoromethyl)benzimidazol-1-yl]ethanamine
CID 167592122
2-[1-(1-benzofuran-2-yl)-7-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(2H-isoindol-1-yl)-2-benzothiophen-5-yl]-1H-benzimidazole
CID 53825994
2-[2-[2-[2-[3-[2-[3-[2-[3-[2-[5-(9H-carbazol-1-yl)-6-dibenzofuran-1-yl-7-pyridin-2-yl-3H-benzimidazol-4-yl]-1-benzofuran-3-yl]-2H-isoindol-1-yl]quinazolin-4-yl]quinoxalin-2-yl]pyrimidin-4-yl]-1H-indazol-4-yl]furan-3-yl]thiophen-3-yl]-1H-pyrrol-3-yl]-1,3-oxazole
CID 91005795
1-[6-dibenzofuran-1-yl-7-pyridin-2-yl-4-[3-[3-(4-quinoxalin-2-ylquinazolin-2-yl)-2H-isoindol-1-yl]-1-benzofuran-2-yl]-1H-benzimidazol-5-yl]-9H-carbazole
CID 91138482
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
6-[17-([1]Benzothiolo[3,2-a]carbazol-12-yl)-4-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaen-10-yl]-12-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)-[1]benzofuro[3,2-a]carbazole
CID 139484022

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-7-(furan-2-yl)-6-(1H-imidazol-2-yl)-1-pyridin-2-yl-4-pyrimidin-2-yl-3-thiophen-2-ylindol-2-yl]quinoline?
The IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-7-(furan-2-yl)-6-(1H-imidazol-2-yl)-1-pyridin-2-yl-4-pyrimidin-2-yl-3-thiophen-2-ylindol-2-yl]quinoline (CID 141084873) is 2-[5-(1H-benzimidazol-2-yl)-7-(furan-2-yl)-6-(1H-imidazol-2-yl)-1-pyridin-2-yl-4-pyrimidin-2-yl-3-thiophen-2-ylindol-2-yl]quinoline.
What is the SMILES notation for 2-[5-(1H-benzimidazol-2-yl)-7-(furan-2-yl)-6-(1H-imidazol-2-yl)-1-pyridin-2-yl-4-pyrimidin-2-yl-3-thiophen-2-ylindol-2-yl]quinoline?
The canonical SMILES for 2-[5-(1H-benzimidazol-2-yl)-7-(furan-2-yl)-6-(1H-imidazol-2-yl)-1-pyridin-2-yl-4-pyrimidin-2-yl-3-thiophen-2-ylindol-2-yl]quinoline is c1ccc(-n2c(-c3ccc4ccccc4n3)c(-c3cccs3)c3c(-c4ncccn4)c(-c4nc5ccccc5[nH]4)c(-c4ncc[nH]4)c(-c4ccco4)c32)nc1.
What is the InChIKey of 2-[5-(1H-benzimidazol-2-yl)-7-(furan-2-yl)-6-(1H-imidazol-2-yl)-1-pyridin-2-yl-4-pyrimidin-2-yl-3-thiophen-2-ylindol-2-yl]quinoline?
The InChIKey is KZPBIQRHWQTFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N9OS/c1-2-11-27-26(10-1)17-18-30(50-27)40-35(32-15-8-25-55-32)36-38(43-46-20-9-21-47-43)39(44-51-28-12-3-4-13-29(28)52-44)37(42-48-22-23-49-42)34(31-14-7-24-54-31)41(36)53(40)33-16-5-6-19-45-33/h1-25H,(H,48,49)(H,51,52).
What are the key properties of 2-[5-(1H-benzimidazol-2-yl)-7-(furan-2-yl)-6-(1H-imidazol-2-yl)-1-pyridin-2-yl-4-pyrimidin-2-yl-3-thiophen-2-ylindol-2-yl]quinoline?
2-[5-(1H-benzimidazol-2-yl)-7-(furan-2-yl)-6-(1H-imidazol-2-yl)-1-pyridin-2-yl-4-pyrimidin-2-yl-3-thiophen-2-ylindol-2-yl]quinoline has a molecular weight of 729.83 g/mol, XLogP of 10.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-benzimidazol-2-yl)-7-(furan-2-yl)-6-(1H-imidazol-2-yl)-1-pyridin-2-yl-4-pyrimidin-2-yl-3-thiophen-2-ylindol-2-yl]quinoline is sourced from PubChem (CID 141084873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).