1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline

C40H24N2O3S — CID 141220279

IUPAC1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline
SMILESc1ccc2[nH]c(C3Oc4cc(-c5nccc6ccccc56)c(-c5cc6ccccc6o5)c(-c5cc6ccccc6s5)c4O3)cc2c1
InChIInChI=1S/C40H24N2O3S/c1-5-13-27-23(9-1)17-18-41-38(27)28-22-33-39(45-40(44-33)30-19-24-10-2-6-14-29(24)42-30)37(35-21-26-12-4-8-16-34(26)46-35)36(28)32-20-25-11-3-7-15-31(25)43-32/h1-22,40,42H
InChIKeyHFYXYGDTSZASMC-UHFFFAOYSA-N
MW612.71 g/mol
LogP11.15
Rot. Bonds4

About 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline

1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline (PubChem CID 141220279) has the molecular formula C40H24N2O3S and a molecular weight of 612.71 g/mol. Its IUPAC name is 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline.

Molecular Properties

Compound Name1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline
PubChem CID141220279
Molecular FormulaC40H24N2O3S
Molecular Weight612.71 g/mol
Exact Mass612.15
IUPAC Name1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline
SMILESc1ccc2[nH]c(C3Oc4cc(-c5nccc6ccccc56)c(-c5cc6ccccc6o5)c(-c5cc6ccccc6s5)c4O3)cc2c1
InChIInChI=1S/C40H24N2O3S/c1-5-13-27-23(9-1)17-18-41-38(27)28-22-33-39(45-40(44-33)30-19-24-10-2-6-14-29(24)42-30)37(35-21-26-12-4-8-16-34(26)46-35)36(28)32-20-25-11-3-7-15-31(25)43-32/h1-22,40,42H
InChIKeyHFYXYGDTSZASMC-UHFFFAOYSA-N
XLogP11.15
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 511.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline
CID 140968611
2-[2-(1,3-benzodioxol-2-yl)-5-pyridin-2-yl-4-thiophen-2-yl-1-benzofuran-3-yl]-1H-indole
CID 141073691
1-[2-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-5-quinolin-2-yl-6-thiophen-2-yl-1-benzofuran-4-yl]isoquinoline
CID 141099120
9H-carbazole;3-dibenzofuran-2-yl-5-(8-dibenzothiophen-4-yldibenzofuran-2-yl)pyridine
CID 144548905
1-benzofuran;4-tert-butyl-1,3-benzodioxole;7-tert-butyl-1-benzothiophene;8-tert-butyl-4H-1,4-benzoxazin-3-one;5-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indole;2H-chromene;bis(2,2-dimethylpropane)
CID 157698485
1,3-benzodioxole;1-benzofuran;1-benzothiophene;2,3-dihydro-1-benzofuran;ethane;1H-indole;isoquinoline;nonakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;quinoline;1,2,3,4-tetrahydroisoquinoline
CID 158340525
5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine
CID 158411655
2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;5-tert-butyl-[1,3]dioxolo[4,5-b]pyridine;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine
CID 158638734
1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1,4-benzodioxin-6-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;phenylmethanamine;quinolin-6-ylmethanamine
CID 159617993
ethane;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methyl-1-benzothiophene;5-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;4-methyl-1H-indole;5-methyl-1H-indole;6-methylisoquinoline;7-methylisoquinoline;7-methylquinoline;1,2,4-trimethylbenzene
CID 159913183
5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;3-tert-butyl-1H-indene;2-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine
CID 160247215
4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;5-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-2,3-dihydro-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;6-propan-2-ylquinoline
CID 161609625

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline?
The IUPAC name of 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline (CID 141220279) is 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline.
What is the SMILES notation for 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline?
The canonical SMILES for 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline is c1ccc2[nH]c(C3Oc4cc(-c5nccc6ccccc56)c(-c5cc6ccccc6o5)c(-c5cc6ccccc6s5)c4O3)cc2c1.
What is the InChIKey of 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline?
The InChIKey is HFYXYGDTSZASMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2O3S/c1-5-13-27-23(9-1)17-18-41-38(27)28-22-33-39(45-40(44-33)30-19-24-10-2-6-14-29(24)42-30)37(35-21-26-12-4-8-16-34(26)46-35)36(28)32-20-25-11-3-7-15-31(25)43-32/h1-22,40,42H.
What are the key properties of 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline?
1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline has a molecular weight of 612.71 g/mol, XLogP of 11.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline is sourced from PubChem (CID 141220279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).