3-(2,5-dimethylphenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one

C20H18N3O5+ — CID 10714732

IUPAC3-(2,5-dimethylphenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one
SMILESCc1ccc(C)c(-[n+]2[nH]oc(=O)c2C(=O)CC2(O)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C20H17N3O5/c1-11-7-8-12(2)15(9-11)23-17(18(25)28-22-23)16(24)10-20(27)13-5-3-4-6-14(13)21-19(20)26/h3-9,27H,10H2,1-2H3,(H-,21,22,24,25,26)/p+1
InChIKeyZGSXRXHKVHNEHM-UHFFFAOYSA-O
MW380.38 g/mol
LogP1.27
Rot. Bonds4

About 3-(2,5-dimethylphenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one

3-(2,5-dimethylphenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one (PubChem CID 10714732) has the molecular formula C20H18N3O5+ and a molecular weight of 380.38 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one
PubChem CID10714732
Molecular FormulaC20H18N3O5+
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Name3-(2,5-dimethylphenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one
SMILESCc1ccc(C)c(-[n+]2[nH]oc(=O)c2C(=O)CC2(O)C(=O)Nc3ccccc32)c1
InChIInChI=1S/C20H17N3O5/c1-11-7-8-12(2)15(9-11)23-17(18(25)28-22-23)16(24)10-20(27)13-5-3-4-6-14(13)21-19(20)26/h3-9,27H,10H2,1-2H3,(H-,21,22,24,25,26)/p+1
InChIKeyZGSXRXHKVHNEHM-UHFFFAOYSA-O
XLogP1.27
TPSA116.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(2,5-dimethylphenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 3-(2,5-dimethylphenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one (CID 10714732) is 3-(2,5-dimethylphenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one is Cc1ccc(C)c(-[n+]2[nH]oc(=O)c2C(=O)CC2(O)C(=O)Nc3ccccc32)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one?
The InChIKey is ZGSXRXHKVHNEHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17N3O5/c1-11-7-8-12(2)15(9-11)23-17(18(25)28-22-23)16(24)10-20(27)13-5-3-4-6-14(13)21-19(20)26/h3-9,27H,10H2,1-2H3,(H-,21,22,24,25,26)/p+1.
What are the key properties of 3-(2,5-dimethylphenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one?
3-(2,5-dimethylphenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one has a molecular weight of 380.38 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 10714732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).