5-(1H-indol-3-ylmethyl)-3-[5-(3-methylphenyl)thiophen-2-yl]-1,2,4-oxadiazole

C22H17N3OS — CID 127025572

IUPAC5-(1H-indol-3-ylmethyl)-3-[5-(3-methylphenyl)thiophen-2-yl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2ccc(-c3noc(Cc4c[nH]c5ccccc45)n3)s2)c1
InChIInChI=1S/C22H17N3OS/c1-14-5-4-6-15(11-14)19-9-10-20(27-19)22-24-21(26-25-22)12-16-13-23-18-8-3-2-7-17(16)18/h2-11,13,23H,12H2,1H3
InChIKeyBNDANJTWKXXZLG-UHFFFAOYSA-N
MW371.47 g/mol
LogP5.85
Rot. Bonds4

About 5-(1H-indol-3-ylmethyl)-3-[5-(3-methylphenyl)thiophen-2-yl]-1,2,4-oxadiazole

5-(1H-indol-3-ylmethyl)-3-[5-(3-methylphenyl)thiophen-2-yl]-1,2,4-oxadiazole (PubChem CID 127025572) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is 5-(1H-indol-3-ylmethyl)-3-[5-(3-methylphenyl)thiophen-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1H-indol-3-ylmethyl)-3-[5-(3-methylphenyl)thiophen-2-yl]-1,2,4-oxadiazole
PubChem CID127025572
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC Name5-(1H-indol-3-ylmethyl)-3-[5-(3-methylphenyl)thiophen-2-yl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2ccc(-c3noc(Cc4c[nH]c5ccccc45)n3)s2)c1
InChIInChI=1S/C22H17N3OS/c1-14-5-4-6-15(11-14)19-9-10-20(27-19)22-24-21(26-25-22)12-16-13-23-18-8-3-2-7-17(16)18/h2-11,13,23H,12H2,1H3
InChIKeyBNDANJTWKXXZLG-UHFFFAOYSA-N
XLogP5.85
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.47
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(1H-indol-3-ylmethyl)-3-[5-(3-methylphenyl)thiophen-2-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

2-[5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-indol-3-yl]ethanamine
CID 9996008
N-[4-[[5-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]acetamide
CID 10068921
N,N-dimethyl-2-[5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-indol-3-yl]ethanamine
CID 10401626
2-[5-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-indol-3-yl]-N,N-dimethylethanamine
CID 10452058
2-[5-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1H-indol-3-yl]ethanamine
CID 11724329
2-[5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-indol-3-yl]ethanamine
CID 11777180
Phidianidine B
CID 60150771
3-(4-fluorophenyl)-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
CID 56770437
3-[5-(4-butylphenyl)thiophen-2-yl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
CID 127025575
3-[3-(4-butylphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
CID 127027707
3-[6-(4-butylphenyl)-2-pyridinyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
CID 127028685
3-(4-ethylphenyl)-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
CID 155534212

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-3-ylmethyl)-3-[5-(3-methylphenyl)thiophen-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1H-indol-3-ylmethyl)-3-[5-(3-methylphenyl)thiophen-2-yl]-1,2,4-oxadiazole (CID 127025572) is 5-(1H-indol-3-ylmethyl)-3-[5-(3-methylphenyl)thiophen-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1H-indol-3-ylmethyl)-3-[5-(3-methylphenyl)thiophen-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1H-indol-3-ylmethyl)-3-[5-(3-methylphenyl)thiophen-2-yl]-1,2,4-oxadiazole is Cc1cccc(-c2ccc(-c3noc(Cc4c[nH]c5ccccc45)n3)s2)c1.
What is the InChIKey of 5-(1H-indol-3-ylmethyl)-3-[5-(3-methylphenyl)thiophen-2-yl]-1,2,4-oxadiazole?
The InChIKey is BNDANJTWKXXZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS/c1-14-5-4-6-15(11-14)19-9-10-20(27-19)22-24-21(26-25-22)12-16-13-23-18-8-3-2-7-17(16)18/h2-11,13,23H,12H2,1H3.
What are the key properties of 5-(1H-indol-3-ylmethyl)-3-[5-(3-methylphenyl)thiophen-2-yl]-1,2,4-oxadiazole?
5-(1H-indol-3-ylmethyl)-3-[5-(3-methylphenyl)thiophen-2-yl]-1,2,4-oxadiazole has a molecular weight of 371.47 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-ylmethyl)-3-[5-(3-methylphenyl)thiophen-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 127025572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).