5-[(6-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole

C14H14N4O3 — CID 116621104

IUPAC5-[(6-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(Cn2ccc3ccc([N+](=O)[O-])cc32)n1
InChIInChI=1S/C14H14N4O3/c1-2-3-13-15-14(21-16-13)9-17-7-6-10-4-5-11(18(19)20)8-12(10)17/h4-8H,2-3,9H2,1H3
InChIKeyHFYNBIDQNJCLNO-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.93
Rot. Bonds5

About 5-[(6-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole

5-[(6-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole (PubChem CID 116621104) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 5-[(6-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(6-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole
PubChem CID116621104
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name5-[(6-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(Cn2ccc3ccc([N+](=O)[O-])cc32)n1
InChIInChI=1S/C14H14N4O3/c1-2-3-13-15-14(21-16-13)9-17-7-6-10-4-5-11(18(19)20)8-12(10)17/h4-8H,2-3,9H2,1H3
InChIKeyHFYNBIDQNJCLNO-UHFFFAOYSA-N
XLogP2.93
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(7-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole
CID 114936216
3-[(6-bromoindol-1-yl)methyl]-5-propyl-1,2,4-oxadiazole
CID 116621916
1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]indole-5-carboxylic acid
CID 63750375
1-[(3-methylphenyl)methyl]-6-nitroindole
CID 116620954
1-but-2-ynyl-6-nitroindole
CID 116620986
1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole
CID 116620956
1-(6-nitroindol-1-yl)butan-2-one
CID 62039751
1-[(4-bromophenyl)methyl]-6-nitroindole
CID 116621093
1-ethylindol-6-amine;1-ethyl-6-nitroindole
CID 159386864
[4-[(6-nitroindol-1-yl)methyl]phenyl]methanol
CID 116621083
3-[(5-methylindol-1-yl)methyl]-5-propyl-1,2,4-oxadiazole
CID 116622908
1-(2-butoxyethyl)-6-nitroindole
CID 116621040

Frequently Asked Questions

What is the IUPAC name of 5-[(6-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(6-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole (CID 116621104) is 5-[(6-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(6-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(6-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole is CCCc1noc(Cn2ccc3ccc([N+](=O)[O-])cc32)n1.
What is the InChIKey of 5-[(6-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole?
The InChIKey is HFYNBIDQNJCLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-2-3-13-15-14(21-16-13)9-17-7-6-10-4-5-11(18(19)20)8-12(10)17/h4-8H,2-3,9H2,1H3.
What are the key properties of 5-[(6-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole?
5-[(6-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole has a molecular weight of 286.29 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 116621104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).