3,4-bis(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-6-phenylsulfanyl-2-(1H-pyrazol-3-yl)-1H-indole

C41H25N3O2S2 — CID 141138079

IUPAC3,4-bis(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-6-phenylsulfanyl-2-(1H-pyrazol-3-yl)-1H-indole
SMILESc1ccc(Sc2cc3[nH]c(-c4cc[nH]n4)c(-c4occ5ccccc45)c3c(-c3occ4ccccc34)c2-c2cc3ccccc3s2)cc1
InChIInChI=1S/C41H25N3O2S2/c1-2-13-27(14-3-1)47-34-21-31-35(38(39(43-31)30-18-19-42-44-30)41-29-16-8-5-12-26(29)23-46-41)37(40-28-15-7-4-11-25(28)22-45-40)36(34)33-20-24-10-6-9-17-32(24)48-33/h1-23,43H,(H,42,44)
InChIKeyAUXFLRFMXSKDPH-UHFFFAOYSA-N
MW655.80 g/mol
LogP12.42
Rot. Bonds6

About 3,4-bis(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-6-phenylsulfanyl-2-(1H-pyrazol-3-yl)-1H-indole

3,4-bis(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-6-phenylsulfanyl-2-(1H-pyrazol-3-yl)-1H-indole (PubChem CID 141138079) has the molecular formula C41H25N3O2S2 and a molecular weight of 655.80 g/mol. Its IUPAC name is 3,4-bis(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-6-phenylsulfanyl-2-(1H-pyrazol-3-yl)-1H-indole.

Molecular Properties

Compound Name3,4-bis(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-6-phenylsulfanyl-2-(1H-pyrazol-3-yl)-1H-indole
PubChem CID141138079
Molecular FormulaC41H25N3O2S2
Molecular Weight655.80 g/mol
Exact Mass655.14
IUPAC Name3,4-bis(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-6-phenylsulfanyl-2-(1H-pyrazol-3-yl)-1H-indole
SMILESc1ccc(Sc2cc3[nH]c(-c4cc[nH]n4)c(-c4occ5ccccc45)c3c(-c3occ4ccccc34)c2-c2cc3ccccc3s2)cc1
InChIInChI=1S/C41H25N3O2S2/c1-2-13-27(14-3-1)47-34-21-31-35(38(39(43-31)30-18-19-42-44-30)41-29-16-8-5-12-26(29)23-46-41)37(40-28-15-7-4-11-25(28)22-45-40)36(34)33-20-24-10-6-9-17-32(24)48-33/h1-23,43H,(H,42,44)
InChIKeyAUXFLRFMXSKDPH-UHFFFAOYSA-N
XLogP12.42
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 512.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-1-benzyl-3-cyclohexyl-2-cyclopentyl-6-(furan-2-yl)-2-isoquinolin-1-yl-1-naphthalen-1-yl-1-phenyl-5-(1H-pyrazol-3-yl)-1-thiophen-2-yl-1,3-benzothiazole
CID 140095237
1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole
CID 141019378
1-[3-(1-benzofuran-2-yl)-4-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-2-naphthalen-1-ylsulfanylphenyl]indazole
CID 141038417
2-[3-(1-benzofuran-2-yl)-4-(furan-2-yl)-6-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-5-yl]-1H-indole
CID 141050660
2-[3-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrazol-3-yl)phenyl]quinoline
CID 141080146
4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-7-(1H-pyrazol-3-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole
CID 141105119
4-[3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-4-yl]-1H-benzotriazole
CID 141107879
4-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-pyrazin-2-yl-5-(triazin-4-yl)-1H-indole
CID 141116198
2-[5-(1-benzofuran-2-yl)-6-(2H-isoindol-1-yl)-4-naphthalen-1-ylsulfanyl-1H-indazol-3-yl]-1,3-benzothiazole
CID 141196709
1-(1-benzofuran-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-3-yl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indol-3-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-3-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indol-3-yl)butane-1,4-dione
CID 157478108

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-6-phenylsulfanyl-2-(1H-pyrazol-3-yl)-1H-indole?
The IUPAC name of 3,4-bis(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-6-phenylsulfanyl-2-(1H-pyrazol-3-yl)-1H-indole (CID 141138079) is 3,4-bis(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-6-phenylsulfanyl-2-(1H-pyrazol-3-yl)-1H-indole.
What is the SMILES notation for 3,4-bis(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-6-phenylsulfanyl-2-(1H-pyrazol-3-yl)-1H-indole?
The canonical SMILES for 3,4-bis(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-6-phenylsulfanyl-2-(1H-pyrazol-3-yl)-1H-indole is c1ccc(Sc2cc3[nH]c(-c4cc[nH]n4)c(-c4occ5ccccc45)c3c(-c3occ4ccccc34)c2-c2cc3ccccc3s2)cc1.
What is the InChIKey of 3,4-bis(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-6-phenylsulfanyl-2-(1H-pyrazol-3-yl)-1H-indole?
The InChIKey is AUXFLRFMXSKDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3O2S2/c1-2-13-27(14-3-1)47-34-21-31-35(38(39(43-31)30-18-19-42-44-30)41-29-16-8-5-12-26(29)23-46-41)37(40-28-15-7-4-11-25(28)22-45-40)36(34)33-20-24-10-6-9-17-32(24)48-33/h1-23,43H,(H,42,44).
What are the key properties of 3,4-bis(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-6-phenylsulfanyl-2-(1H-pyrazol-3-yl)-1H-indole?
3,4-bis(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-6-phenylsulfanyl-2-(1H-pyrazol-3-yl)-1H-indole has a molecular weight of 655.80 g/mol, XLogP of 12.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-6-phenylsulfanyl-2-(1H-pyrazol-3-yl)-1H-indole is sourced from PubChem (CID 141138079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).