2-[3-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(2,3-dihydroindol-1-yl)-4-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrazol-5-yl)-4-(2H-tetrazol-5-yl)pyrrolidin-1-yl]quinoline

C52H38N12OS — CID 141443747

IUPAC2-[3-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(2,3-dihydroindol-1-yl)-4-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrazol-5-yl)-4-(2H-tetrazol-5-yl)pyrrolidin-1-yl]quinoline
SMILESc1ccc2c(c1)CCN2C1(c2cc3ccccc3[nH]2)N(c2ccc3ccccc3n2)C(c2ccn[nH]2)C(c2nn[nH]n2)(c2ncc[nH]2)C1(c1cc2ccccc2o1)c1cc2ccccc2s1
InChIInChI=1S/C52H38N12OS/c1-6-16-37-32(11-1)21-22-46(57-37)64-47(39-23-25-55-58-39)50(48-53-26-27-54-48,49-59-61-62-60-49)51(44-30-35-14-4-9-19-41(35)65-44,45-31-36-15-5-10-20-42(36)66-45)52(64,43-29-34-13-2-7-17-38(34)56-43)63-28-24-33-12-3-8-18-40(33)63/h1-23,25-27,29-31,47,56H,24,28H2,(H,53,54)(H,55,58)(H,59,60,61,62)
InChIKeyLJXATRJZRVLSCQ-UHFFFAOYSA-N
MW879.03 g/mol
LogP10.09
Rot. Bonds8

About 2-[3-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(2,3-dihydroindol-1-yl)-4-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrazol-5-yl)-4-(2H-tetrazol-5-yl)pyrrolidin-1-yl]quinoline

2-[3-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(2,3-dihydroindol-1-yl)-4-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrazol-5-yl)-4-(2H-tetrazol-5-yl)pyrrolidin-1-yl]quinoline (PubChem CID 141443747) has the molecular formula C52H38N12OS and a molecular weight of 879.03 g/mol. Its IUPAC name is 2-[3-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(2,3-dihydroindol-1-yl)-4-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrazol-5-yl)-4-(2H-tetrazol-5-yl)pyrrolidin-1-yl]quinoline.

Molecular Properties

Compound Name2-[3-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(2,3-dihydroindol-1-yl)-4-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrazol-5-yl)-4-(2H-tetrazol-5-yl)pyrrolidin-1-yl]quinoline
PubChem CID141443747
Molecular FormulaC52H38N12OS
Molecular Weight879.03 g/mol
Exact Mass878.30
IUPAC Name2-[3-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(2,3-dihydroindol-1-yl)-4-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrazol-5-yl)-4-(2H-tetrazol-5-yl)pyrrolidin-1-yl]quinoline
SMILESc1ccc2c(c1)CCN2C1(c2cc3ccccc3[nH]2)N(c2ccc3ccccc3n2)C(c2ccn[nH]2)C(c2nn[nH]n2)(c2ncc[nH]2)C1(c1cc2ccccc2o1)c1cc2ccccc2s1
InChIInChI=1S/C52H38N12OS/c1-6-16-37-32(11-1)21-22-46(57-37)64-47(39-23-25-55-58-39)50(48-53-26-27-54-48,49-59-61-62-60-49)51(44-30-35-14-4-9-19-41(35)65-44,45-31-36-15-5-10-20-42(36)66-45)52(64,43-29-34-13-2-7-17-38(34)56-43)63-28-24-33-12-3-8-18-40(33)63/h1-23,25-27,29-31,47,56H,24,28H2,(H,53,54)(H,55,58)(H,59,60,61,62)
InChIKeyLJXATRJZRVLSCQ-UHFFFAOYSA-N
XLogP10.09
TPSA160.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.03
LogP ≤ 510.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[3-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(2,3-dihydroindol-1-yl)-4-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrazol-5-yl)-4-(2H-tetrazol-5-yl)pyrrolidin-1-yl]quinoline with MolForge

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Related Compounds

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
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
CID 67067518
1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline
CID 68641188
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
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-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(2H-tetrazol-5-yl)piperidin-3-yl]-1H-benzimidazole
CID 140983722
1-[2-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-8-quinazolin-2-yl-3-(triazin-4-yl)purin-2-yl]acridine
CID 140985955
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-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1H-indole
CID 141050990
2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-ylphenyl]-1H-benzimidazole
CID 141050991
5-(1H-benzimidazol-2-yl)-1-(1-benzofuran-2-yl)-1-(1-benzothiophen-2-yl)-2-quinolin-2-yl-4-(2H-triazol-4-yl)-1,3-thiazole
CID 141060178
2-[1-(furan-2-yl)-6-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-5-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)-2-thiophen-2-ylcyclohexa-2,4-dien-1-yl]-1H-indole
CID 141072642

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(2,3-dihydroindol-1-yl)-4-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrazol-5-yl)-4-(2H-tetrazol-5-yl)pyrrolidin-1-yl]quinoline?
The IUPAC name of 2-[3-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(2,3-dihydroindol-1-yl)-4-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrazol-5-yl)-4-(2H-tetrazol-5-yl)pyrrolidin-1-yl]quinoline (CID 141443747) is 2-[3-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(2,3-dihydroindol-1-yl)-4-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrazol-5-yl)-4-(2H-tetrazol-5-yl)pyrrolidin-1-yl]quinoline.
What is the SMILES notation for 2-[3-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(2,3-dihydroindol-1-yl)-4-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrazol-5-yl)-4-(2H-tetrazol-5-yl)pyrrolidin-1-yl]quinoline?
The canonical SMILES for 2-[3-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(2,3-dihydroindol-1-yl)-4-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrazol-5-yl)-4-(2H-tetrazol-5-yl)pyrrolidin-1-yl]quinoline is c1ccc2c(c1)CCN2C1(c2cc3ccccc3[nH]2)N(c2ccc3ccccc3n2)C(c2ccn[nH]2)C(c2nn[nH]n2)(c2ncc[nH]2)C1(c1cc2ccccc2o1)c1cc2ccccc2s1.
What is the InChIKey of 2-[3-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(2,3-dihydroindol-1-yl)-4-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrazol-5-yl)-4-(2H-tetrazol-5-yl)pyrrolidin-1-yl]quinoline?
The InChIKey is LJXATRJZRVLSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N12OS/c1-6-16-37-32(11-1)21-22-46(57-37)64-47(39-23-25-55-58-39)50(48-53-26-27-54-48,49-59-61-62-60-49)51(44-30-35-14-4-9-19-41(35)65-44,45-31-36-15-5-10-20-42(36)66-45)52(64,43-29-34-13-2-7-17-38(34)56-43)63-28-24-33-12-3-8-18-40(33)63/h1-23,25-27,29-31,47,56H,24,28H2,(H,53,54)(H,55,58)(H,59,60,61,62).
What are the key properties of 2-[3-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(2,3-dihydroindol-1-yl)-4-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrazol-5-yl)-4-(2H-tetrazol-5-yl)pyrrolidin-1-yl]quinoline?
2-[3-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(2,3-dihydroindol-1-yl)-4-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrazol-5-yl)-4-(2H-tetrazol-5-yl)pyrrolidin-1-yl]quinoline has a molecular weight of 879.03 g/mol, XLogP of 10.09, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-2-(2,3-dihydroindol-1-yl)-4-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrazol-5-yl)-4-(2H-tetrazol-5-yl)pyrrolidin-1-yl]quinoline is sourced from PubChem (CID 141443747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).