1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole

C41H26N4OS — CID 141019378

IUPAC1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole
SMILESc1ccc2[nH]c(-c3c(-c4[nH]cc5ccccc45)cc(-c4cc5ccccc5s4)c(-c4occ5ccccc45)c3-c3cc[nH]n3)cc2c1
InChIInChI=1S/C41H26N4OS/c1-5-13-28-26(11-1)22-42-40(28)31-21-30(36-20-25-10-4-8-16-35(25)47-36)38(41-29-14-6-2-12-27(29)23-46-41)39(33-17-18-43-45-33)37(31)34-19-24-9-3-7-15-32(24)44-34/h1-23,42,44H,(H,43,45)
InChIKeyCKMLQBUJNBGYCO-UHFFFAOYSA-N
MW622.75 g/mol
LogP11.67
Rot. Bonds5

About 1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole

1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole (PubChem CID 141019378) has the molecular formula C41H26N4OS and a molecular weight of 622.75 g/mol. Its IUPAC name is 1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole.

Molecular Properties

Compound Name1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole
PubChem CID141019378
Molecular FormulaC41H26N4OS
Molecular Weight622.75 g/mol
Exact Mass622.18
IUPAC Name1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole
SMILESc1ccc2[nH]c(-c3c(-c4[nH]cc5ccccc45)cc(-c4cc5ccccc5s4)c(-c4occ5ccccc45)c3-c3cc[nH]n3)cc2c1
InChIInChI=1S/C41H26N4OS/c1-5-13-28-26(11-1)22-42-40(28)31-21-30(36-20-25-10-4-8-16-35(25)47-36)38(41-29-14-6-2-12-27(29)23-46-41)39(33-17-18-43-45-33)37(31)34-19-24-9-3-7-15-32(24)44-34/h1-23,42,44H,(H,43,45)
InChIKeyCKMLQBUJNBGYCO-UHFFFAOYSA-N
XLogP11.67
TPSA73.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 511.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-ylphenyl]-1H-indole
CID 90755845
7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
CID 90928440
1-[(2S)-1-[[5-[3-(5-methylfuran-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]-1-[(2S)-1-[[5-[3-(5-methylthiophen-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]hydrazine
CID 91501037
2-[[2-[2-[2-[2-[3-(furan-2-yl)-5-naphthalen-1-yl-4-(1H-pyrrol-2-yl)-2-thiophen-2-ylphenyl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 123289308
5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline
CID 140968611
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
5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
CID 140978008
1-[2-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-(2,3-dihydroindol-1-yl)-4-(1H-indol-2-yl)-6-quinolin-2-ylphenyl]isoquinoline
CID 140981088
1-anthracen-1-yl-4-(furan-2-yl)-4-naphthalen-1-yl-5-naphthalen-2-yl-2-phenanthren-1-yl-5-(3-phenyl-1H-pyrrol-2-yl)-3-thiophen-2-yltriazolidine
CID 140985956
3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole
CID 140997535
2-[3-(1-benzofuran-2-yl)-2-(2-benzofuran-1-yl)-5-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole
CID 141002671
6-(1-benzofuran-2-yl)-5-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)indazole
CID 141039510

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole?
The IUPAC name of 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) is 1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole.
What is the SMILES notation for 1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole?
The canonical SMILES for 1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole is c1ccc2[nH]c(-c3c(-c4[nH]cc5ccccc45)cc(-c4cc5ccccc5s4)c(-c4occ5ccccc45)c3-c3cc[nH]n3)cc2c1.
What is the InChIKey of 1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole?
The InChIKey is CKMLQBUJNBGYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4OS/c1-5-13-28-26(11-1)22-42-40(28)31-21-30(36-20-25-10-4-8-16-35(25)47-36)38(41-29-14-6-2-12-27(29)23-46-41)39(33-17-18-43-45-33)37(31)34-19-24-9-3-7-15-32(24)44-34/h1-23,42,44H,(H,43,45).
What are the key properties of 1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole?
1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole has a molecular weight of 622.75 g/mol, XLogP of 11.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole is sourced from PubChem (CID 141019378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).