2-[2-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazole

C49H31N5OS — CID 141362632

IUPAC2-[2-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazole
SMILESc1c[nH]c(-c2c(-c3nc4ccccc4[nH]3)c(-c3occ4ccccc34)c(-c3[nH]cc4ccccc34)c(-c3cc4ccccc4[nH]3)c2-c2cc3ccccc3s2)c1
InChIInChI=1S/C49H31N5OS/c1-5-16-32-30(14-1)26-51-47(32)44-42(38-24-28-12-3-7-18-34(28)52-38)43(40-25-29-13-4-10-22-39(29)56-40)41(37-21-11-23-50-37)46(49-53-35-19-8-9-20-36(35)54-49)45(44)48-33-17-6-2-15-31(33)27-55-48/h1-27,50-52H,(H,53,54)
InChIKeyJRHAOEANTDYUCN-UHFFFAOYSA-N
MW737.89 g/mol
LogP13.82
Rot. Bonds6

About 2-[2-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazole

2-[2-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazole (PubChem CID 141362632) has the molecular formula C49H31N5OS and a molecular weight of 737.89 g/mol. Its IUPAC name is 2-[2-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazole
PubChem CID141362632
Molecular FormulaC49H31N5OS
Molecular Weight737.89 g/mol
Exact Mass737.22
IUPAC Name2-[2-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazole
SMILESc1c[nH]c(-c2c(-c3nc4ccccc4[nH]3)c(-c3occ4ccccc34)c(-c3[nH]cc4ccccc34)c(-c3cc4ccccc4[nH]3)c2-c2cc3ccccc3s2)c1
InChIInChI=1S/C49H31N5OS/c1-5-16-32-30(14-1)26-51-47(32)44-42(38-24-28-12-3-7-18-34(28)52-38)43(40-25-29-13-4-10-22-39(29)56-40)41(37-21-11-23-50-37)46(49-53-35-19-8-9-20-36(35)54-49)45(44)48-33-17-6-2-15-31(33)27-55-48/h1-27,50-52H,(H,53,54)
InChIKeyJRHAOEANTDYUCN-UHFFFAOYSA-N
XLogP13.82
TPSA89.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.89
LogP ≤ 513.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 2-[2-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazole with MolForge

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Related Compounds

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
N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]thiophene-2-carboxamide
CID 16662472
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-(furan-2-yl)-4-(1H-pyrrol-2-yl)thiophen-3-yl]-1-methylpyrrol-1-ium-1-yl]-5-naphthalen-2-yl-1H-imidazole
CID 54322246
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
CID 67067518
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole
CID 69368831
7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
CID 90928440
2-[2-[3,6-bis[3-(1-methyl-5-phenylimidazol-2-yl)phenyl]carbazol-9-yl]-8-(5-phenyl-1H-imidazol-2-yl)-6-(5-phenyl-1,3-thiazol-2-yl)dibenzofuran-4-yl]-5-phenyl-1,3-thiazole
CID 117983917
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
methyl N-[2-[2-[5-[6-[6-[5-[2-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 123560169
2-[2-[3,6-bis[3-(1-methyl-5-phenylimidazol-2-yl)phenyl]carbazol-9-yl]-8-(4-phenyl-1H-pyrrol-2-yl)-6-(5-phenyl-1,3-thiazol-2-yl)dibenzofuran-4-yl]-5-phenyl-1,3-thiazole
CID 123589093
methyl N-[1-cyclohexyl-2-[2-[5-[6-[6-[5-(1H-imidazol-5-yl)thiophen-2-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123628294

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazole?
The IUPAC name of 2-[2-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazole (CID 141362632) is 2-[2-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[2-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazole is c1c[nH]c(-c2c(-c3nc4ccccc4[nH]3)c(-c3occ4ccccc34)c(-c3[nH]cc4ccccc34)c(-c3cc4ccccc4[nH]3)c2-c2cc3ccccc3s2)c1.
What is the InChIKey of 2-[2-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazole?
The InChIKey is JRHAOEANTDYUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5OS/c1-5-16-32-30(14-1)26-51-47(32)44-42(38-24-28-12-3-7-18-34(28)52-38)43(40-25-29-13-4-10-22-39(29)56-40)41(37-21-11-23-50-37)46(49-53-35-19-8-9-20-36(35)54-49)45(44)48-33-17-6-2-15-31(33)27-55-48/h1-27,50-52H,(H,53,54).
What are the key properties of 2-[2-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazole?
2-[2-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazole has a molecular weight of 737.89 g/mol, XLogP of 13.82, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-6-(1H-pyrrol-2-yl)phenyl]-1H-benzimidazole is sourced from PubChem (CID 141362632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).