5-(1H-indol-3-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carboxylic acid

C18H11N3O5 — CID 166521275

IUPAC5-(1H-indol-3-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1nc(-c2ccccc2[N+](=O)[O-])oc1-c1c[nH]c2ccccc12
InChIInChI=1S/C18H11N3O5/c22-18(23)15-16(12-9-19-13-7-3-1-5-10(12)13)26-17(20-15)11-6-2-4-8-14(11)21(24)25/h1-9,19H,(H,22,23)
InChIKeyCYUHGIQPIBVHHA-UHFFFAOYSA-N
MW349.30 g/mol
LogP4.10
Rot. Bonds4

About 5-(1H-indol-3-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carboxylic acid

5-(1H-indol-3-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carboxylic acid (PubChem CID 166521275) has the molecular formula C18H11N3O5 and a molecular weight of 349.30 g/mol. Its IUPAC name is 5-(1H-indol-3-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1H-indol-3-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carboxylic acid
PubChem CID166521275
Molecular FormulaC18H11N3O5
Molecular Weight349.30 g/mol
Exact Mass349.07
IUPAC Name5-(1H-indol-3-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1nc(-c2ccccc2[N+](=O)[O-])oc1-c1c[nH]c2ccccc12
InChIInChI=1S/C18H11N3O5/c22-18(23)15-16(12-9-19-13-7-3-1-5-10(12)13)26-17(20-15)11-6-2-4-8-14(11)21(24)25/h1-9,19H,(H,22,23)
InChIKeyCYUHGIQPIBVHHA-UHFFFAOYSA-N
XLogP4.10
TPSA122.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 54.10
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-3-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-(1H-indol-3-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carboxylic acid (CID 166521275) is 5-(1H-indol-3-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(1H-indol-3-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(1H-indol-3-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carboxylic acid is O=C(O)c1nc(-c2ccccc2[N+](=O)[O-])oc1-c1c[nH]c2ccccc12.
What is the InChIKey of 5-(1H-indol-3-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is CYUHGIQPIBVHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O5/c22-18(23)15-16(12-9-19-13-7-3-1-5-10(12)13)26-17(20-15)11-6-2-4-8-14(11)21(24)25/h1-9,19H,(H,22,23).
What are the key properties of 5-(1H-indol-3-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carboxylic acid?
5-(1H-indol-3-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 349.30 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 166521275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).