3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole

C32H21N3OS — CID 140997535

IUPAC3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole
SMILESCn1nc(-c2c(-c3coc4ccccc34)sc3cccc(-c4c[nH]c5ccccc45)c23)c2ccccc21
InChIInChI=1S/C32H21N3OS/c1-35-26-14-6-3-11-22(26)31(34-35)30-29-21(23-17-33-25-13-5-2-9-19(23)25)12-8-16-28(29)37-32(30)24-18-36-27-15-7-4-10-20(24)27/h2-18,33H,1H3
InChIKeyRSFLAGZDULQLRO-UHFFFAOYSA-N
MW495.61 g/mol
LogP9.02
Rot. Bonds3

About 3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole

3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole (PubChem CID 140997535) has the molecular formula C32H21N3OS and a molecular weight of 495.61 g/mol. Its IUPAC name is 3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole.

Molecular Properties

Compound Name3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole
PubChem CID140997535
Molecular FormulaC32H21N3OS
Molecular Weight495.61 g/mol
Exact Mass495.14
IUPAC Name3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole
SMILESCn1nc(-c2c(-c3coc4ccccc34)sc3cccc(-c4c[nH]c5ccccc45)c23)c2ccccc21
InChIInChI=1S/C32H21N3OS/c1-35-26-14-6-3-11-22(26)31(34-35)30-29-21(23-17-33-25-13-5-2-9-19(23)25)12-8-16-28(29)37-32(30)24-18-36-27-15-7-4-10-20(24)27/h2-18,33H,1H3
InChIKeyRSFLAGZDULQLRO-UHFFFAOYSA-N
XLogP9.02
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzofuran;1-benzothiophene;1H-indole
CID 67462302
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
CID 69494068
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
6-[6-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]-1H-indole
CID 130307454
5-[6-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]-1H-indole
CID 135299786
5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline
CID 140968611
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-[2-(1-benzofuran-2-yl)-3-(2,3-dihydroindol-1-yl)-4-(3H-indol-2-yl)-1-benzothiophen-5-yl]-2H-isoindole
CID 141036926
5-(furan-2-yl)-2-pyridin-2-yl-3-(1H-pyrrol-2-yl)-4-thiophen-2-yl-1H-indole
CID 141048940
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-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-9-dibenzofuran-1-yl-8-pyridin-2-yldibenzothiophen-4-yl]-1H-indole
CID 141072112

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole?
The IUPAC name of 3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole (CID 140997535) is 3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole.
What is the SMILES notation for 3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole?
The canonical SMILES for 3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole is Cn1nc(-c2c(-c3coc4ccccc34)sc3cccc(-c4c[nH]c5ccccc45)c23)c2ccccc21.
What is the InChIKey of 3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole?
The InChIKey is RSFLAGZDULQLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N3OS/c1-35-26-14-6-3-11-22(26)31(34-35)30-29-21(23-17-33-25-13-5-2-9-19(23)25)12-8-16-28(29)37-32(30)24-18-36-27-15-7-4-10-20(24)27/h2-18,33H,1H3.
What are the key properties of 3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole?
3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole has a molecular weight of 495.61 g/mol, XLogP of 9.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole is sourced from PubChem (CID 140997535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).