2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1H-indole

C47H31N7OS — CID 141050990

IUPAC2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1H-indole
SMILESc1ccc(C2=C(c3ncccn3)C(c3cnccn3)=C(c3cc4ccccc4[nH]3)C(c3cc4ccccc4o3)C2(c2ccc[nH]2)c2cc3ccccc3s2)nc1
InChIInChI=1S/C47H31N7OS/c1-4-14-32-29(11-1)25-34(54-32)42-41(35-28-48-23-24-50-35)43(46-52-21-10-22-53-46)44(33-15-7-8-19-49-33)47(39-18-9-20-51-39,40-27-31-13-3-6-17-38(31)56-40)45(42)37-26-30-12-2-5-16-36(30)55-37/h1-28,45,51,54H
InChIKeyYKSDOBVHUPFZMM-UHFFFAOYSA-N
MW741.88 g/mol
LogP10.74
Rot. Bonds7

About 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1H-indole

2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1H-indole (PubChem CID 141050990) has the molecular formula C47H31N7OS and a molecular weight of 741.88 g/mol. Its IUPAC name is 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1H-indole.

Molecular Properties

Compound Name2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1H-indole
PubChem CID141050990
Molecular FormulaC47H31N7OS
Molecular Weight741.88 g/mol
Exact Mass741.23
IUPAC Name2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1H-indole
SMILESc1ccc(C2=C(c3ncccn3)C(c3cnccn3)=C(c3cc4ccccc4[nH]3)C(c3cc4ccccc4o3)C2(c2ccc[nH]2)c2cc3ccccc3s2)nc1
InChIInChI=1S/C47H31N7OS/c1-4-14-32-29(11-1)25-34(54-32)42-41(35-28-48-23-24-50-35)43(46-52-21-10-22-53-46)44(33-15-7-8-19-49-33)47(39-18-9-20-51-39,40-27-31-13-3-6-17-38(31)56-40)45(42)37-26-30-12-2-5-16-36(30)55-37/h1-28,45,51,54H
InChIKeyYKSDOBVHUPFZMM-UHFFFAOYSA-N
XLogP10.74
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.88
LogP ≤ 510.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1H-indole with MolForge

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Related Compounds

4-(1-benzofuran-2-yl)-2-[1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole
CID 166633163
2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline
CID 139244342
2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium
CID 139244343
6-(1-benzofuran-2-yl)-N-(1H-indol-5-yl)thieno[3,2-d]pyrimidin-4-amine
CID 18382810
6-(1-benzofuran-2-yl)-2-(thiophen-2-ylmethyl)-1H-imidazo[4,5-b]pyridine
CID 23026114
9-[8-[4,6-Di(propan-2-yl)-8-[3-pyridin-2-yl-6-(3-pyrimidin-2-ylphenyl)carbazol-9-yl]dibenzofuran-2-yl]-4,6-di(propan-2-yl)dibenzothiophen-2-yl]-3-pyridin-2-yl-6-(3-pyrimidin-2-ylphenyl)carbazole
CID 57958351
9-[8-(8-Pyrido[2,3-b]indol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]pyrido[2,3-b]indole
CID 58501581
1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline
CID 68641188
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole
CID 69368831
6-[2-[8-([1]Benzofuro[2,3-b]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-b]pyridine
CID 90250451
6-[2-[8-([1]Benzofuro[2,3-c]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine
CID 90250475
6-[2-[8-([1]Benzothiolo[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]pyrimidin-4-yl]-[1]benzothiolo[2,3-c]pyridine
CID 90250523

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1H-indole?
The IUPAC name of 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1H-indole (CID 141050990) is 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1H-indole.
What is the SMILES notation for 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1H-indole?
The canonical SMILES for 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1H-indole is c1ccc(C2=C(c3ncccn3)C(c3cnccn3)=C(c3cc4ccccc4[nH]3)C(c3cc4ccccc4o3)C2(c2ccc[nH]2)c2cc3ccccc3s2)nc1.
What is the InChIKey of 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1H-indole?
The InChIKey is YKSDOBVHUPFZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N7OS/c1-4-14-32-29(11-1)25-34(54-32)42-41(35-28-48-23-24-50-35)43(46-52-21-10-22-53-46)44(33-15-7-8-19-49-33)47(39-18-9-20-51-39,40-27-31-13-3-6-17-38(31)56-40)45(42)37-26-30-12-2-5-16-36(30)55-37/h1-28,45,51,54H.
What are the key properties of 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1H-indole?
2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1H-indole has a molecular weight of 741.88 g/mol, XLogP of 10.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1H-indole is sourced from PubChem (CID 141050990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).