5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

C18H14N4O3 — CID 13104110

IUPAC5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2noc(CCc3c[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C18H14N4O3/c23-22(24)14-8-5-12(6-9-14)18-20-17(25-21-18)10-7-13-11-19-16-4-2-1-3-15(13)16/h1-6,8-9,11,19H,7,10H2
InChIKeyGNDODWFHEPJKNU-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.91
Rot. Bonds5

About 5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 13104110) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID13104110
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2noc(CCc3c[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C18H14N4O3/c23-22(24)14-8-5-12(6-9-14)18-20-17(25-21-18)10-7-13-11-19-16-4-2-1-3-15(13)16/h1-6,8-9,11,19H,7,10H2
InChIKeyGNDODWFHEPJKNU-UHFFFAOYSA-N
XLogP3.91
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(1H-indol-3-ylmethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 13104106
5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 155924554
3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole
CID 134095550
5-[2-(1H-indol-3-yl)ethyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 53032056
3-[2-(1H-indol-3-yl)ethyl]-1,4,2-dioxazol-5-one
CID 139312081
1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea
CID 4584277
6-[5-[2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53032063
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4755188
2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 174698707
N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 138903568
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 13104110) is 5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(-c2noc(CCc3c[nH]c4ccccc34)n2)cc1.
What is the InChIKey of 5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is GNDODWFHEPJKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c23-22(24)14-8-5-12(6-9-14)18-20-17(25-21-18)10-7-13-11-19-16-4-2-1-3-15(13)16/h1-6,8-9,11,19H,7,10H2.
What are the key properties of 5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 334.34 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 13104110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).