4-(1-benzofuran-2-yl)-3-(2-benzylsulfanylphenyl)-1H-indole

C29H21NOS — CID 90993003

IUPAC4-(1-benzofuran-2-yl)-3-(2-benzylsulfanylphenyl)-1H-indole
SMILESc1ccc(CSc2ccccc2-c2c[nH]c3cccc(-c4cc5ccccc5o4)c23)cc1
InChIInChI=1S/C29H21NOS/c1-2-9-20(10-3-1)19-32-28-16-7-5-12-22(28)24-18-30-25-14-8-13-23(29(24)25)27-17-21-11-4-6-15-26(21)31-27/h1-18,30H,19H2
InChIKeyOSMDNOFIWUMFFV-UHFFFAOYSA-N
MW431.56 g/mol
LogP8.54
Rot. Bonds5

About 4-(1-benzofuran-2-yl)-3-(2-benzylsulfanylphenyl)-1H-indole

4-(1-benzofuran-2-yl)-3-(2-benzylsulfanylphenyl)-1H-indole (PubChem CID 90993003) has the molecular formula C29H21NOS and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-3-(2-benzylsulfanylphenyl)-1H-indole.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-3-(2-benzylsulfanylphenyl)-1H-indole
PubChem CID90993003
Molecular FormulaC29H21NOS
Molecular Weight431.56 g/mol
Exact Mass431.13
IUPAC Name4-(1-benzofuran-2-yl)-3-(2-benzylsulfanylphenyl)-1H-indole
SMILESc1ccc(CSc2ccccc2-c2c[nH]c3cccc(-c4cc5ccccc5o4)c23)cc1
InChIInChI=1S/C29H21NOS/c1-2-9-20(10-3-1)19-32-28-16-7-5-12-22(28)24-18-30-25-14-8-13-23(29(24)25)27-17-21-11-4-6-15-26(21)31-27/h1-18,30H,19H2
InChIKeyOSMDNOFIWUMFFV-UHFFFAOYSA-N
XLogP8.54
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11164277
5-fluoro-3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11188108
3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-5-fluoro-1H-indole
CID 11245340
3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11416598
3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-6-fluoro-1H-indole
CID 11428376
(9Z)-9-[(5-methoxy-1H-indol-3-yl)methylidene]benzo[f][1]benzothiol-4-one
CID 16099000
Isupsl-cho-5-414C-2
CID 44142389
6-(1H-indol-6-yl)-2-thiophen-3-ylchromen-4-one
CID 44202181
(2Z)-5-(1H-indol-6-yl)-2-(thiophen-3-ylmethylidene)-1-benzofuran-3-one
CID 44202182
4-(5-bromo-1-benzofuran-2-yl)-2-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepine
CID 145961510
2-(1H-indol-3-yl)-4-(5-nitro-1-benzofuran-2-yl)-2,3-dihydro-1,5-benzothiazepine
CID 145961518
4-(1-benzofuran-2-yl)-2-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepine
CID 145963209

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-3-(2-benzylsulfanylphenyl)-1H-indole?
The IUPAC name of 4-(1-benzofuran-2-yl)-3-(2-benzylsulfanylphenyl)-1H-indole (CID 90993003) is 4-(1-benzofuran-2-yl)-3-(2-benzylsulfanylphenyl)-1H-indole.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-3-(2-benzylsulfanylphenyl)-1H-indole?
The canonical SMILES for 4-(1-benzofuran-2-yl)-3-(2-benzylsulfanylphenyl)-1H-indole is c1ccc(CSc2ccccc2-c2c[nH]c3cccc(-c4cc5ccccc5o4)c23)cc1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-3-(2-benzylsulfanylphenyl)-1H-indole?
The InChIKey is OSMDNOFIWUMFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NOS/c1-2-9-20(10-3-1)19-32-28-16-7-5-12-22(28)24-18-30-25-14-8-13-23(29(24)25)27-17-21-11-4-6-15-26(21)31-27/h1-18,30H,19H2.
What are the key properties of 4-(1-benzofuran-2-yl)-3-(2-benzylsulfanylphenyl)-1H-indole?
4-(1-benzofuran-2-yl)-3-(2-benzylsulfanylphenyl)-1H-indole has a molecular weight of 431.56 g/mol, XLogP of 8.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-3-(2-benzylsulfanylphenyl)-1H-indole is sourced from PubChem (CID 90993003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).