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

C35H22N4OS — CID 141307334

IUPAC1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-3-yl]-2H-isoindole
SMILESc1ccc2[nH]c(-c3c(-c4ncc[nH]4)ccc4sc(-c5cc6ccccc6o5)c(-c5[nH]cc6ccccc56)c34)cc2c1
InChIInChI=1S/C35H22N4OS/c1-4-10-23-22(9-1)19-38-33(23)32-31-29(41-34(32)28-18-21-8-3-6-12-27(21)40-28)14-13-24(35-36-15-16-37-35)30(31)26-17-20-7-2-5-11-25(20)39-26/h1-19,38-39H,(H,36,37)
InChIKeySOKOIPAYXZBARG-UHFFFAOYSA-N
MW546.66 g/mol
LogP10.00
Rot. Bonds4

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

1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-3-yl]-2H-isoindole (PubChem CID 141307334) has the molecular formula C35H22N4OS and a molecular weight of 546.66 g/mol. Its IUPAC name is 1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-3-yl]-2H-isoindole.

Molecular Properties

Compound Name1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-3-yl]-2H-isoindole
PubChem CID141307334
Molecular FormulaC35H22N4OS
Molecular Weight546.66 g/mol
Exact Mass546.15
IUPAC Name1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-3-yl]-2H-isoindole
SMILESc1ccc2[nH]c(-c3c(-c4ncc[nH]4)ccc4sc(-c5cc6ccccc6o5)c(-c5[nH]cc6ccccc56)c34)cc2c1
InChIInChI=1S/C35H22N4OS/c1-4-10-23-22(9-1)19-38-33(23)32-31-29(41-34(32)28-18-21-8-3-6-12-27(21)40-28)14-13-24(35-36-15-16-37-35)30(31)26-17-20-7-2-5-11-25(20)39-26/h1-19,38-39H,(H,36,37)
InChIKeySOKOIPAYXZBARG-UHFFFAOYSA-N
XLogP10.00
TPSA73.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 510.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-Benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium
CID 169300961
[2-[5-(1-benzofuran-2-yl)-3-(1H-indol-3-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-phenyldiazene
CID 155816926
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
3-[3-[3-[8-Dibenzothiophen-2-yl-1-[8-dibenzothiophen-2-yl-4-[3-[3-(9-pyrimidin-5-ylcarbazol-3-yl)phenyl]phenyl]dibenzofuran-1-yl]dibenzofuran-4-yl]phenyl]phenyl]-9-pyrimidin-5-ylcarbazole
CID 58059158
1-[2-[8-[6-[6-(2-Imidazol-1-ylphenyl)dibenzofuran-2-yl]thieno[2,3-f][1]benzothiol-2-yl]dibenzothiophen-4-yl]phenyl]imidazole
CID 58501592
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
CID 67067518
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole
CID 69368831
6-(4,5-dihydro-1H-imidazol-2-yl)-3-[5-[6-(4,5-dihydro-1H-imidazol-2-yl)-1-benzofuran-2-yl]thiophen-2-yl]-1H-indole
CID 71516931
6-[3-(8-Dibenzofuran-2-yldibenzothiophen-2-yl)carbazol-9-yl]-9-phenylpyrido[2,3-b]indole
CID 89850115
7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
CID 90928440
11-(6-Dibenzofuran-2-yl-9-phenylcarbazol-3-yl)-12-(4-dibenzothiophen-2-ylpyrimidin-2-yl)indolo[2,3-a]carbazole
CID 117862573
14-(5-Dibenzofuran-4-yl-2-pyridinyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118503129

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-3-yl]-2H-isoindole?
The IUPAC name of 1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-3-yl]-2H-isoindole (CID 141307334) is 1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-3-yl]-2H-isoindole.
What is the SMILES notation for 1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-3-yl]-2H-isoindole?
The canonical SMILES for 1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-3-yl]-2H-isoindole is c1ccc2[nH]c(-c3c(-c4ncc[nH]4)ccc4sc(-c5cc6ccccc6o5)c(-c5[nH]cc6ccccc56)c34)cc2c1.
What is the InChIKey of 1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-3-yl]-2H-isoindole?
The InChIKey is SOKOIPAYXZBARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N4OS/c1-4-10-23-22(9-1)19-38-33(23)32-31-29(41-34(32)28-18-21-8-3-6-12-27(21)40-28)14-13-24(35-36-15-16-37-35)30(31)26-17-20-7-2-5-11-25(20)39-26/h1-19,38-39H,(H,36,37).
What are the key properties of 1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-3-yl]-2H-isoindole?
1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-3-yl]-2H-isoindole has a molecular weight of 546.66 g/mol, XLogP of 10.00, 4 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)-4-(1H-indol-2-yl)-1-benzothiophen-3-yl]-2H-isoindole is sourced from PubChem (CID 141307334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).