4-(1-benzofuran-2-yl)-3,3-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrrol-2-yl)indole

C44H27N3OS2 — CID 141303198

IUPAC4-(1-benzofuran-2-yl)-3,3-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrrol-2-yl)indole
SMILESc1c[nH]c(-c2ccc3c(c2-c2cc4ccccc4o2)C(c2cc4ccccc4s2)(c2cc4ccccc4s2)C(c2cc4ccccc4[nH]2)=N3)c1
InChIInChI=1S/C44H27N3OS2/c1-5-14-31-26(10-1)22-34(46-31)43-44(39-24-28-12-3-7-17-37(28)49-39,40-25-29-13-4-8-18-38(29)50-40)42-33(47-43)20-19-30(32-15-9-21-45-32)41(42)36-23-27-11-2-6-16-35(27)48-36/h1-25,45-46H
InChIKeySNHAOHHVXJNNCW-UHFFFAOYSA-N
MW677.85 g/mol
LogP12.47
Rot. Bonds5

About 4-(1-benzofuran-2-yl)-3,3-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrrol-2-yl)indole

4-(1-benzofuran-2-yl)-3,3-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrrol-2-yl)indole (PubChem CID 141303198) has the molecular formula C44H27N3OS2 and a molecular weight of 677.85 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-3,3-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrrol-2-yl)indole.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-3,3-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrrol-2-yl)indole
PubChem CID141303198
Molecular FormulaC44H27N3OS2
Molecular Weight677.85 g/mol
Exact Mass677.16
IUPAC Name4-(1-benzofuran-2-yl)-3,3-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrrol-2-yl)indole
SMILESc1c[nH]c(-c2ccc3c(c2-c2cc4ccccc4o2)C(c2cc4ccccc4s2)(c2cc4ccccc4s2)C(c2cc4ccccc4[nH]2)=N3)c1
InChIInChI=1S/C44H27N3OS2/c1-5-14-31-26(10-1)22-34(46-31)43-44(39-24-28-12-3-7-17-37(28)49-39,40-25-29-13-4-8-18-38(29)50-40)42-33(47-43)20-19-30(32-15-9-21-45-32)41(42)36-23-27-11-2-6-16-35(27)48-36/h1-25,45-46H
InChIKeySNHAOHHVXJNNCW-UHFFFAOYSA-N
XLogP12.47
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 512.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cumene;5-fluoro-3-methyl-2-propan-2-yl-1H-indole;1-fluoro-3-(2-methylpropyl)benzene;1-fluoro-3-propan-2-ylbenzene;5-fluoro-2-propan-2-yl-1H-indole;3-methyl-2-propan-2-yl-1-benzofuran;3-methyl-2-propan-2-yl-1-benzothiophene;3-methyl-2-propan-2-ylfuran;3-methyl-2-propan-2-yl-1H-indole;3-methyl-2-propan-2-ylthiophene;3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-indole;2-methylpropylbenzene;3-(2-methylpropyl)phenol;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-indole;3-propan-2-ylphenol;2-propan-2-yl-3-(2-pyridin-4-ylethyl)-1H-indole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene
CID 158835435
2-(5-dibenzofuran-4-yl-1H-indol-3-yl)ethanamine;2-(5-thiophen-2-yl-1H-indol-3-yl)ethanamine;2-[5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethanamine;trihydrochloride
CID 160348180
5-[1-(1-benzofuran-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)ethyl]-1H-indole
CID 139228316
5-[1-(1-benzofuran-2-yl)-1-(1H-indol-5-yl)ethyl]-1H-indole
CID 139228317
3-Dibenzofuran-2-yl-6-(9-dibenzothiophen-2-yl-6-phenylcarbazol-3-yl)-9-phenylcarbazole
CID 53491596
9-[8-[3-(3-Dibenzofuran-2-ylphenyl)phenyl]dibenzothiophen-2-yl]pyrido[3,4-b]indole
CID 57544060
9-[8-[8-(8-Carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]carbazole
CID 57653808
9-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]-3-[8-(2-pyridin-2-ylphenyl)dibenzothiophen-2-yl]carbazole
CID 57958268
9-Dibenzothiophen-2-yl-3-(8-pyridin-2-yldibenzofuran-2-yl)-6-(2-pyridin-2-ylphenyl)carbazole
CID 57958319
3-Dibenzothiophen-2-yl-9-[8-(3-dibenzothiophen-2-ylcarbazol-9-yl)dibenzofuran-2-yl]carbazole
CID 57997678
3-Dibenzofuran-2-yl-9-[8-(3-dibenzofuran-2-ylcarbazol-9-yl)dibenzothiophen-2-yl]carbazole
CID 57997703
9-[8-[8-[3-[8-(8-Carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]dibenzothiophen-2-yl]carbazole
CID 58038521

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-3,3-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrrol-2-yl)indole?
The IUPAC name of 4-(1-benzofuran-2-yl)-3,3-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrrol-2-yl)indole (CID 141303198) is 4-(1-benzofuran-2-yl)-3,3-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrrol-2-yl)indole.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-3,3-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrrol-2-yl)indole?
The canonical SMILES for 4-(1-benzofuran-2-yl)-3,3-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrrol-2-yl)indole is c1c[nH]c(-c2ccc3c(c2-c2cc4ccccc4o2)C(c2cc4ccccc4s2)(c2cc4ccccc4s2)C(c2cc4ccccc4[nH]2)=N3)c1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-3,3-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrrol-2-yl)indole?
The InChIKey is SNHAOHHVXJNNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3OS2/c1-5-14-31-26(10-1)22-34(46-31)43-44(39-24-28-12-3-7-17-37(28)49-39,40-25-29-13-4-8-18-38(29)50-40)42-33(47-43)20-19-30(32-15-9-21-45-32)41(42)36-23-27-11-2-6-16-35(27)48-36/h1-25,45-46H.
What are the key properties of 4-(1-benzofuran-2-yl)-3,3-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrrol-2-yl)indole?
4-(1-benzofuran-2-yl)-3,3-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrrol-2-yl)indole has a molecular weight of 677.85 g/mol, XLogP of 12.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-3,3-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrrol-2-yl)indole is sourced from PubChem (CID 141303198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).