5-(1H-indol-3-ylmethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole

C17H12N4O3 — CID 13104106

IUPAC5-(1H-indol-3-ylmethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2noc(Cc3c[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C17H12N4O3/c22-21(23)13-7-5-11(6-8-13)17-19-16(24-20-17)9-12-10-18-15-4-2-1-3-14(12)15/h1-8,10,18H,9H2
InChIKeyBAXOZDFLVCWIEA-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.72
Rot. Bonds4

About 5-(1H-indol-3-ylmethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole

5-(1H-indol-3-ylmethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 13104106) has the molecular formula C17H12N4O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 5-(1H-indol-3-ylmethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1H-indol-3-ylmethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID13104106
Molecular FormulaC17H12N4O3
Molecular Weight320.31 g/mol
Exact Mass320.09
IUPAC Name5-(1H-indol-3-ylmethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2noc(Cc3c[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C17H12N4O3/c22-21(23)13-7-5-11(6-8-13)17-19-16(24-20-17)9-12-10-18-15-4-2-1-3-14(12)15/h1-8,10,18H,9H2
InChIKeyBAXOZDFLVCWIEA-UHFFFAOYSA-N
XLogP3.72
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.72
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-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 13104110
5-(1H-indol-3-ylmethyl)-3-[3-(3-methylphenyl)phenyl]-1,2,4-oxadiazole
CID 127027705
3-[4-[5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,3-oxazolidin-2-one
CID 100690024
3-[5-(4-bromophenyl)furan-2-yl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
CID 118722142
3-[3-(4-ethoxyphenyl)phenyl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
CID 127028022
5-(1H-indol-3-ylmethyl)-3-[6-(3-methylphenyl)-2-pyridinyl]-1,2,4-oxadiazole
CID 127028684
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole
CID 134095550
3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4755188
3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
CID 45268094
5-(1H-indol-3-ylmethyl)-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-yl]-1,2,4-oxadiazole
CID 118721831
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-3-ylmethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1H-indol-3-ylmethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 13104106) is 5-(1H-indol-3-ylmethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1H-indol-3-ylmethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1H-indol-3-ylmethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(-c2noc(Cc3c[nH]c4ccccc34)n2)cc1.
What is the InChIKey of 5-(1H-indol-3-ylmethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is BAXOZDFLVCWIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3/c22-21(23)13-7-5-11(6-8-13)17-19-16(24-20-17)9-12-10-18-15-4-2-1-3-14(12)15/h1-8,10,18H,9H2.
What are the key properties of 5-(1H-indol-3-ylmethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole?
5-(1H-indol-3-ylmethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 320.31 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-ylmethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 13104106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).