5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline

C41H25N3OS — CID 140968611

IUPAC5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline
SMILESc1ccc2[nH]c(-c3nc(-c4[nH]cc5ccccc45)c4cccc(-c5cc6ccccc6o5)c4c3-c3cc4ccccc4s3)cc2c1
InChIInChI=1S/C41H25N3OS/c1-5-14-28-27(13-1)23-42-39(28)40-30-16-9-15-29(34-21-25-11-3-7-18-33(25)45-34)37(30)38(36-22-26-12-4-8-19-35(26)46-36)41(44-40)32-20-24-10-2-6-17-31(24)43-32/h1-23,42-43H
InChIKeyPGTWANDRSXJCCW-UHFFFAOYSA-N
MW607.74 g/mol
LogP11.83
Rot. Bonds4

About 5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline

5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline (PubChem CID 140968611) has the molecular formula C41H25N3OS and a molecular weight of 607.74 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline.

Molecular Properties

Compound Name5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline
PubChem CID140968611
Molecular FormulaC41H25N3OS
Molecular Weight607.74 g/mol
Exact Mass607.17
IUPAC Name5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline
SMILESc1ccc2[nH]c(-c3nc(-c4[nH]cc5ccccc45)c4cccc(-c5cc6ccccc6o5)c4c3-c3cc4ccccc4s3)cc2c1
InChIInChI=1S/C41H25N3OS/c1-5-14-28-27(13-1)23-42-39(28)40-30-16-9-15-29(34-21-25-11-3-7-18-33(25)45-34)37(30)38(36-22-26-12-4-8-19-35(26)46-36)41(44-40)32-20-24-10-2-6-17-31(24)43-32/h1-23,42-43H
InChIKeyPGTWANDRSXJCCW-UHFFFAOYSA-N
XLogP11.83
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 511.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-[3-(trifluoromethoxy)phenyl]methanone;[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 88351418
N-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)-5-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-fluorophenyl)isoquinolin-6-amine
CID 122666307
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
N-[2-(1H-indol-3-yl)ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 6620009
N-[2-(1H-indol-3-yl)ethyl]-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 122175929
2-[3-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-inden-1-yl)-4-(1H-indol-2-yl)quinolin-6-yl]-1,3-oxazole
CID 53651180
2-[8-(Furan-2-yl)-3-pyridin-2-yl-2-thiophen-2-ylnaphthalen-1-yl]quinoline
CID 54326698
9-[8-[3-(3-Dibenzofuran-2-ylphenyl)phenyl]dibenzothiophen-2-yl]pyrido[3,4-b]indole
CID 57544060
8-[8-(8-Phenyldibenzothiophen-2-yl)dibenzofuran-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 57544120
8-(3-Dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 57544260
2-[2-[8-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]phenyl]pyridine
CID 57958225
9-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]-3-[8-(2-pyridin-2-ylphenyl)dibenzothiophen-2-yl]carbazole
CID 57958268

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline?
The IUPAC name of 5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline (CID 140968611) is 5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline.
What is the SMILES notation for 5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline?
The canonical SMILES for 5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline is c1ccc2[nH]c(-c3nc(-c4[nH]cc5ccccc45)c4cccc(-c5cc6ccccc6o5)c4c3-c3cc4ccccc4s3)cc2c1.
What is the InChIKey of 5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline?
The InChIKey is PGTWANDRSXJCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3OS/c1-5-14-28-27(13-1)23-42-39(28)40-30-16-9-15-29(34-21-25-11-3-7-18-33(25)45-34)37(30)38(36-22-26-12-4-8-19-35(26)46-36)41(44-40)32-20-24-10-2-6-17-31(24)43-32/h1-23,42-43H.
What are the key properties of 5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline?
5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline has a molecular weight of 607.74 g/mol, XLogP of 11.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline is sourced from PubChem (CID 140968611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).