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

C18H13ClN3O5+ — CID 10596275

IUPAC3-(3-chlorophenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one
SMILESO=C(CC1(O)C(=O)Nc2ccccc21)c1c(=O)o[nH][n+]1-c1cccc(Cl)c1
InChIInChI=1S/C18H12ClN3O5/c19-10-4-3-5-11(8-10)22-15(16(24)27-21-22)14(23)9-18(26)12-6-1-2-7-13(12)20-17(18)25/h1-8,26H,9H2,(H-,20,21,23,24,25)/p+1
InChIKeyDCQTYVVFDQKCFG-UHFFFAOYSA-O
MW386.77 g/mol
LogP1.31
Rot. Bonds4

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

3-(3-chlorophenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one (PubChem CID 10596275) has the molecular formula C18H13ClN3O5+ and a molecular weight of 386.77 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one
PubChem CID10596275
Molecular FormulaC18H13ClN3O5+
Molecular Weight386.77 g/mol
Exact Mass386.05
IUPAC Name3-(3-chlorophenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one
SMILESO=C(CC1(O)C(=O)Nc2ccccc21)c1c(=O)o[nH][n+]1-c1cccc(Cl)c1
InChIInChI=1S/C18H12ClN3O5/c19-10-4-3-5-11(8-10)22-15(16(24)27-21-22)14(23)9-18(26)12-6-1-2-7-13(12)20-17(18)25/h1-8,26H,9H2,(H-,20,21,23,24,25)/p+1
InChIKeyDCQTYVVFDQKCFG-UHFFFAOYSA-O
XLogP1.31
TPSA116.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.77
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-chlorophenyl)-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

Related Compounds

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-(2,5-dimethylphenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one
CID 10714732
4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-3-(2-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 10714840
(3R)-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 1425587
(3S)-3-[2-[5-(4-chlorophenyl)furan-2-yl]-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 41368279
(3R)-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2255217
(3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2059550
3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1H-indol-2-one
CID 3838372
(3S)-5-chloro-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 886898
(3R)-5-chloro-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 886897
(3S)-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1H-indol-2-one
CID 696392
3-[2-(2-bromophenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1H-indol-2-one
CID 46360603

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 3-(3-chlorophenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one (CID 10596275) is 3-(3-chlorophenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 3-(3-chlorophenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 3-(3-chlorophenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one is O=C(CC1(O)C(=O)Nc2ccccc21)c1c(=O)o[nH][n+]1-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one?
The InChIKey is DCQTYVVFDQKCFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H12ClN3O5/c19-10-4-3-5-11(8-10)22-15(16(24)27-21-22)14(23)9-18(26)12-6-1-2-7-13(12)20-17(18)25/h1-8,26H,9H2,(H-,20,21,23,24,25)/p+1.
What are the key properties of 3-(3-chlorophenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one?
3-(3-chlorophenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one has a molecular weight of 386.77 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 10596275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).