5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole

C40H24N2O2S — CID 140978008

IUPAC5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
SMILESc1ccc2[nH]c(-c3[nH]c(-c4cc5ccccc5s4)c4c(-c5occ6ccccc56)c(-c5cc6ccccc6o5)ccc34)cc2c1
InChIInChI=1S/C40H24N2O2S/c1-5-13-27-26(12-1)22-43-40(27)37-28(33-20-24-10-3-7-15-32(24)44-33)17-18-29-36(37)39(35-21-25-11-4-8-16-34(25)45-35)42-38(29)31-19-23-9-2-6-14-30(23)41-31/h1-22,41-42H
InChIKeyVUQVWGPGQMTNAK-UHFFFAOYSA-N
MW596.71 g/mol
LogP12.02
Rot. Bonds4

About 5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole

5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole (PubChem CID 140978008) has the molecular formula C40H24N2O2S and a molecular weight of 596.71 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole.

Molecular Properties

Compound Name5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
PubChem CID140978008
Molecular FormulaC40H24N2O2S
Molecular Weight596.71 g/mol
Exact Mass596.16
IUPAC Name5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
SMILESc1ccc2[nH]c(-c3[nH]c(-c4cc5ccccc5s4)c4c(-c5occ6ccccc56)c(-c5cc6ccccc6o5)ccc34)cc2c1
InChIInChI=1S/C40H24N2O2S/c1-5-13-27-26(12-1)22-43-40(27)37-28(33-20-24-10-3-7-15-32(24)44-33)17-18-29-36(37)39(35-21-25-11-4-8-16-34(25)45-35)42-38(29)31-19-23-9-2-6-14-30(23)41-31/h1-22,41-42H
InChIKeyVUQVWGPGQMTNAK-UHFFFAOYSA-N
XLogP12.02
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 512.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-cyclopropyl-4,4,4-trifluorobutan-2-yl)-6-methyl-2-phenyl-7-[5-[3,3,3-trifluoro-1-[6-methyl-2-phenyl-7-[5-[3,3,3-trifluoro-1-(6-methyl-2-phenyl-1H-indol-3-yl)propyl]furan-3-yl]-1H-indol-3-yl]propyl]thiophen-3-yl]-1H-indole
CID 139394506
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 159247742
3-(1-cyclopropyl-4,4,4-trifluorobutan-2-yl)-6-methyl-2-phenyl-1H-indole;2-[(6-methyl-2-phenyl-1H-indol-3-yl)-phenylmethyl]propanedinitrile;3-(6-methyl-2-phenyl-1H-indol-3-yl)-3-phenylpropanenitrile;2-[(6-methyl-2-phenyl-1H-indol-3-yl)-thiophen-2-ylmethyl]propanedinitrile;6-methyl-2-phenyl-3-[3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;6-methyl-2-phenyl-3-(3,3,3-trifluoro-1-phenylpropyl)-1H-indole;6-methyl-2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole;1,1,1-trifluoro-3-(6-methyl-2-phenyl-1H-indol-3-yl)-3-phenylpropan-2-one
CID 161433450
3-(1-cyclopropyl-4,4,4-trifluorobutan-2-yl)-6-methyl-2-phenyl-1H-indole;6-methyl-2-phenyl-3-[3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;6-methyl-2-phenyl-3-(3,3,3-trifluoro-1-phenylpropyl)-1H-indole;6-methyl-2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole;1,1,1-trifluoro-3-(6-methyl-2-phenyl-1H-indol-3-yl)-3-phenylpropan-2-one
CID 161622470
9-[8-(8-Carbazol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]carbazole
CID 57653807
9-[8-[8-(8-Carbazol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole
CID 57958224
3-Dibenzothiophen-2-yl-9-[8-(3-dibenzothiophen-2-ylcarbazol-9-yl)dibenzofuran-2-yl]carbazole
CID 57997678
9-[8-[8-[3-[8-(8-Carbazol-9-yldibenzofuran-2-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole
CID 58038561
9-[3-[3-Carbazol-9-yl-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]carbazole
CID 58059072
3-[2-[6-(2-Carbazol-9-ylphenyl)-8-dibenzothiophen-2-yldibenzofuran-2-yl]phenyl]-9-phenylcarbazole
CID 58099529
9-[3-[6-(3-Carbazol-9-ylphenyl)-8-(3-dibenzothiophen-2-ylphenyl)dibenzofuran-2-yl]phenyl]carbazole
CID 58099749
3-[2-[6-[2-(8-Carbazol-9-yldibenzofuran-4-yl)phenyl]-4-(9-dibenzothiophen-4-ylcarbazol-3-yl)dibenzothiophen-1-yl]phenyl]-9-phenylcarbazole
CID 58099788

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole?
The IUPAC name of 5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole (CID 140978008) is 5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole.
What is the SMILES notation for 5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole?
The canonical SMILES for 5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole is c1ccc2[nH]c(-c3[nH]c(-c4cc5ccccc5s4)c4c(-c5occ6ccccc56)c(-c5cc6ccccc6o5)ccc34)cc2c1.
What is the InChIKey of 5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole?
The InChIKey is VUQVWGPGQMTNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2O2S/c1-5-13-27-26(12-1)22-43-40(27)37-28(33-20-24-10-3-7-15-32(24)44-33)17-18-29-36(37)39(35-21-25-11-4-8-16-34(25)45-35)42-38(29)31-19-23-9-2-6-14-30(23)41-31/h1-22,41-42H.
What are the key properties of 5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole?
5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole has a molecular weight of 596.71 g/mol, XLogP of 12.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole is sourced from PubChem (CID 140978008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).