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

C19H16N3O6+ — CID 10714840

IUPAC4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-3-(2-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccccc1-[n+]1[nH]oc(=O)c1C(=O)CC1(O)C(=O)Nc2ccccc21
InChIInChI=1S/C19H15N3O6/c1-27-15-9-5-4-8-13(15)22-16(17(24)28-21-22)14(23)10-19(26)11-6-2-3-7-12(11)20-18(19)25/h2-9,26H,10H2,1H3,(H-,20,21,23,24,25)/p+1
InChIKeyRWLTZMYFOGLRQJ-UHFFFAOYSA-O
MW382.35 g/mol
LogP0.67
Rot. Bonds5

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

4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-3-(2-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 10714840) has the molecular formula C19H16N3O6+ and a molecular weight of 382.35 g/mol. Its IUPAC name is 4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-3-(2-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-3-(2-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID10714840
Molecular FormulaC19H16N3O6+
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Name4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-3-(2-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccccc1-[n+]1[nH]oc(=O)c1C(=O)CC1(O)C(=O)Nc2ccccc21
InChIInChI=1S/C19H15N3O6/c1-27-15-9-5-4-8-13(15)22-16(17(24)28-21-22)14(23)10-19(26)11-6-2-3-7-12(11)20-18(19)25/h2-9,26H,10H2,1H3,(H-,20,21,23,24,25)/p+1
InChIKeyRWLTZMYFOGLRQJ-UHFFFAOYSA-O
XLogP0.67
TPSA125.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylphenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one
CID 10714732
methyl 4-[4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate
CID 10669214
3-(3-chlorophenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one
CID 10596275
3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1H-indol-2-one
CID 3838372
(3R)-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2255217
(3S)-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1H-indol-2-one
CID 696392
(3R)-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 1425587
(3R)-3-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 39890045
(3R)-3-hydroxy-3-(2-methoxyphenyl)-1H-indol-2-one
CID 7333204
methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate
CID 14903574
(3S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 806524
N-[2-[2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetyl]phenyl]acetamide
CID 95278271

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-3-(2-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-3-(2-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (CID 10714840) is 4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-3-(2-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-3-(2-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-3-(2-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is COc1ccccc1-[n+]1[nH]oc(=O)c1C(=O)CC1(O)C(=O)Nc2ccccc21.
What is the InChIKey of 4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-3-(2-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is RWLTZMYFOGLRQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15N3O6/c1-27-15-9-5-4-8-13(15)22-16(17(24)28-21-22)14(23)10-19(26)11-6-2-3-7-12(11)20-18(19)25/h2-9,26H,10H2,1H3,(H-,20,21,23,24,25)/p+1.
What are the key properties of 4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-3-(2-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-3-(2-methoxyphenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 382.35 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-3-(2-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 10714840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).