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

C40H27N3OS — CID 141036926

IUPAC1-[2-(1-benzofuran-2-yl)-3-(2,3-dihydroindol-1-yl)-4-(3H-indol-2-yl)-1-benzothiophen-5-yl]-2H-isoindole
SMILESc1ccc2c(c1)CC(c1c(-c3[nH]cc4ccccc34)ccc3sc(-c4cc5ccccc5o4)c(N4CCc5ccccc54)c13)=N2
InChIInChI=1S/C40H27N3OS/c1-5-13-28-27(12-1)23-41-38(28)29-17-18-35-37(36(29)31-21-25-10-2-6-14-30(25)42-31)39(43-20-19-24-9-3-7-15-32(24)43)40(45-35)34-22-26-11-4-8-16-33(26)44-34/h1-18,22-23,41H,19-21H2
InChIKeyKDQXQYKKUZXTCY-UHFFFAOYSA-N
MW597.74 g/mol
LogP10.83
Rot. Bonds4

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

1-[2-(1-benzofuran-2-yl)-3-(2,3-dihydroindol-1-yl)-4-(3H-indol-2-yl)-1-benzothiophen-5-yl]-2H-isoindole (PubChem CID 141036926) has the molecular formula C40H27N3OS and a molecular weight of 597.74 g/mol. Its IUPAC name is 1-[2-(1-benzofuran-2-yl)-3-(2,3-dihydroindol-1-yl)-4-(3H-indol-2-yl)-1-benzothiophen-5-yl]-2H-isoindole.

Molecular Properties

Compound Name1-[2-(1-benzofuran-2-yl)-3-(2,3-dihydroindol-1-yl)-4-(3H-indol-2-yl)-1-benzothiophen-5-yl]-2H-isoindole
PubChem CID141036926
Molecular FormulaC40H27N3OS
Molecular Weight597.74 g/mol
Exact Mass597.19
IUPAC Name1-[2-(1-benzofuran-2-yl)-3-(2,3-dihydroindol-1-yl)-4-(3H-indol-2-yl)-1-benzothiophen-5-yl]-2H-isoindole
SMILESc1ccc2c(c1)CC(c1c(-c3[nH]cc4ccccc34)ccc3sc(-c4cc5ccccc5o4)c(N4CCc5ccccc54)c13)=N2
InChIInChI=1S/C40H27N3OS/c1-5-13-28-27(12-1)23-41-38(28)29-17-18-35-37(36(29)31-21-25-10-2-6-14-30(25)42-31)39(43-20-19-24-9-3-7-15-32(24)43)40(45-35)34-22-26-11-4-8-16-33(26)44-34/h1-18,22-23,41H,19-21H2
InChIKeyKDQXQYKKUZXTCY-UHFFFAOYSA-N
XLogP10.83
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 510.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(1-benzofuran-2-yl)-3-(2,3-dihydroindol-1-yl)-4-(3H-indol-2-yl)-1-benzothiophen-5-yl]-2H-isoindole with MolForge

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Related Compounds

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
9-[8-[3-(3-Dibenzofuran-2-ylphenyl)phenyl]dibenzothiophen-2-yl]pyrido[3,4-b]indole
CID 57544060
2-[2-[8-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]phenyl]pyridine
CID 57958225
9-Phenyl-3-[8-[3-[8-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]carbazole
CID 58038567
2-Dibenzofuran-4-yl-4-dibenzothiophen-4-ylpyridine
CID 58050206
9-Phenyl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 58059180
3-[2-[6-(2-Carbazol-9-ylphenyl)-8-dibenzothiophen-2-yldibenzofuran-2-yl]phenyl]-9-phenylcarbazole
CID 58099529
5-[8-(1-Benzothiophen-2-yl)dibenzofuran-2-yl]-1-methylindole
CID 58461820
9-[3-(8-Dibenzofuran-2-yldibenzothiophen-2-yl)phenyl]-3,6-dipyridin-2-ylcarbazole
CID 58501544
2-[2-[8-[8-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]dibenzofuran-2-yl]phenyl]pyridine
CID 58501591
3-[9-(4-Dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole
CID 58511011
3-[9-(4-Dibenzofuran-4-ylphenyl)-6-phenylcarbazol-3-yl]sulfanyl-9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazole
CID 58511056

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzofuran-2-yl)-3-(2,3-dihydroindol-1-yl)-4-(3H-indol-2-yl)-1-benzothiophen-5-yl]-2H-isoindole?
The IUPAC name of 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) is 1-[2-(1-benzofuran-2-yl)-3-(2,3-dihydroindol-1-yl)-4-(3H-indol-2-yl)-1-benzothiophen-5-yl]-2H-isoindole.
What is the SMILES notation for 1-[2-(1-benzofuran-2-yl)-3-(2,3-dihydroindol-1-yl)-4-(3H-indol-2-yl)-1-benzothiophen-5-yl]-2H-isoindole?
The canonical SMILES for 1-[2-(1-benzofuran-2-yl)-3-(2,3-dihydroindol-1-yl)-4-(3H-indol-2-yl)-1-benzothiophen-5-yl]-2H-isoindole is c1ccc2c(c1)CC(c1c(-c3[nH]cc4ccccc34)ccc3sc(-c4cc5ccccc5o4)c(N4CCc5ccccc54)c13)=N2.
What is the InChIKey of 1-[2-(1-benzofuran-2-yl)-3-(2,3-dihydroindol-1-yl)-4-(3H-indol-2-yl)-1-benzothiophen-5-yl]-2H-isoindole?
The InChIKey is KDQXQYKKUZXTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3OS/c1-5-13-28-27(12-1)23-41-38(28)29-17-18-35-37(36(29)31-21-25-10-2-6-14-30(25)42-31)39(43-20-19-24-9-3-7-15-32(24)43)40(45-35)34-22-26-11-4-8-16-33(26)44-34/h1-18,22-23,41H,19-21H2.
What are the key properties of 1-[2-(1-benzofuran-2-yl)-3-(2,3-dihydroindol-1-yl)-4-(3H-indol-2-yl)-1-benzothiophen-5-yl]-2H-isoindole?
1-[2-(1-benzofuran-2-yl)-3-(2,3-dihydroindol-1-yl)-4-(3H-indol-2-yl)-1-benzothiophen-5-yl]-2H-isoindole has a molecular weight of 597.74 g/mol, XLogP of 10.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzofuran-2-yl)-3-(2,3-dihydroindol-1-yl)-4-(3H-indol-2-yl)-1-benzothiophen-5-yl]-2H-isoindole is sourced from PubChem (CID 141036926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).