1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-3-naphthalen-1-ylsulfanylphenyl]-2H-isoindole

C43H28N4OS — CID 141196714

IUPAC1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-3-naphthalen-1-ylsulfanylphenyl]-2H-isoindole
SMILESc1ccc2[nH]c(-c3c(-c4ncc[nH]4)cc(Sc4cccc5ccccc45)c(-c4cc5ccccc5o4)c3-c3[nH]cc4ccccc34)cc2c1
InChIInChI=1S/C43H28N4OS/c1-5-15-30-26(10-1)14-9-19-37(30)49-38-24-32(43-44-20-21-45-43)39(34-22-27-11-3-7-17-33(27)47-34)41(42-31-16-6-2-13-29(31)25-46-42)40(38)36-23-28-12-4-8-18-35(28)48-36/h1-25,46-47H,(H,44,45)
InChIKeyFASGUBJTARFJIQ-UHFFFAOYSA-N
MW648.79 g/mol
LogP12.09
Rot. Bonds6

About 1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-3-naphthalen-1-ylsulfanylphenyl]-2H-isoindole

1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-3-naphthalen-1-ylsulfanylphenyl]-2H-isoindole (PubChem CID 141196714) has the molecular formula C43H28N4OS and a molecular weight of 648.79 g/mol. Its IUPAC name is 1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-3-naphthalen-1-ylsulfanylphenyl]-2H-isoindole.

Molecular Properties

Compound Name1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-3-naphthalen-1-ylsulfanylphenyl]-2H-isoindole
PubChem CID141196714
Molecular FormulaC43H28N4OS
Molecular Weight648.79 g/mol
Exact Mass648.20
IUPAC Name1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-3-naphthalen-1-ylsulfanylphenyl]-2H-isoindole
SMILESc1ccc2[nH]c(-c3c(-c4ncc[nH]4)cc(Sc4cccc5ccccc45)c(-c4cc5ccccc5o4)c3-c3[nH]cc4ccccc34)cc2c1
InChIInChI=1S/C43H28N4OS/c1-5-15-30-26(10-1)14-9-19-37(30)49-38-24-32(43-44-20-21-45-43)39(34-22-27-11-3-7-17-33(27)47-34)41(42-31-16-6-2-13-29(31)25-46-42)40(38)36-23-28-12-4-8-18-35(28)48-36/h1-25,46-47H,(H,44,45)
InChIKeyFASGUBJTARFJIQ-UHFFFAOYSA-N
XLogP12.09
TPSA73.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 512.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-3-naphthalen-1-ylsulfanylphenyl]-2H-isoindole with MolForge

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Related Compounds

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
2-(8-imidazol-1-yldibenzofuran-1-yl)-9H-carbazole
CID 66636014
2-[(2S)-pyrrolidin-2-yl]-5-[3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole
CID 66837388
2-[(2S)-pyrrolidin-2-yl]-5-[3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole
CID 66837389
2-pyrrolidin-2-yl-5-[3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)naphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole
CID 77194625
2-pyrrolidin-2-yl-5-[3-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]-1H-imidazole
CID 77194626
2-methyl-5-[3-(2-methyl-1H-imidazol-5-yl)naphtho[1,2-b][1]benzofuran-9-yl]-1H-imidazole
CID 89945742
7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
CID 90928440
2-propan-2-yl-5-[3-(2-propan-2-yl-1H-imidazol-5-yl)naphtho[1,2-b][1]benzofuran-9-yl]-1H-imidazole
CID 118569264
9-(3-Imidazo[1,2-a]pyridin-2-ylphenyl)-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634511

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-3-naphthalen-1-ylsulfanylphenyl]-2H-isoindole?
The IUPAC name of 1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-3-naphthalen-1-ylsulfanylphenyl]-2H-isoindole (CID 141196714) is 1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-3-naphthalen-1-ylsulfanylphenyl]-2H-isoindole.
What is the SMILES notation for 1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-3-naphthalen-1-ylsulfanylphenyl]-2H-isoindole?
The canonical SMILES for 1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-3-naphthalen-1-ylsulfanylphenyl]-2H-isoindole is c1ccc2[nH]c(-c3c(-c4ncc[nH]4)cc(Sc4cccc5ccccc45)c(-c4cc5ccccc5o4)c3-c3[nH]cc4ccccc34)cc2c1.
What is the InChIKey of 1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-3-naphthalen-1-ylsulfanylphenyl]-2H-isoindole?
The InChIKey is FASGUBJTARFJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N4OS/c1-5-15-30-26(10-1)14-9-19-37(30)49-38-24-32(43-44-20-21-45-43)39(34-22-27-11-3-7-17-33(27)47-34)41(42-31-16-6-2-13-29(31)25-46-42)40(38)36-23-28-12-4-8-18-35(28)48-36/h1-25,46-47H,(H,44,45).
What are the key properties of 1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-3-naphthalen-1-ylsulfanylphenyl]-2H-isoindole?
1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-3-naphthalen-1-ylsulfanylphenyl]-2H-isoindole has a molecular weight of 648.79 g/mol, XLogP of 12.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-3-naphthalen-1-ylsulfanylphenyl]-2H-isoindole is sourced from PubChem (CID 141196714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).