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

C20H16N3O7+ — CID 10669214

IUPACmethyl 4-[4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate
SMILESCOC(=O)c1ccc(-[n+]2[nH]oc(=O)c2C(=O)CC2(O)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C20H15N3O7/c1-29-17(25)11-6-8-12(9-7-11)23-16(18(26)30-22-23)15(24)10-20(28)13-4-2-3-5-14(13)21-19(20)27/h2-9,28H,10H2,1H3,(H-,21,22,24,26,27)/p+1
InChIKeyRUYKSIHQRSPVHM-UHFFFAOYSA-O
MW410.36 g/mol
LogP0.44
Rot. Bonds5

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

methyl 4-[4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate (PubChem CID 10669214) has the molecular formula C20H16N3O7+ and a molecular weight of 410.36 g/mol. Its IUPAC name is methyl 4-[4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate
PubChem CID10669214
Molecular FormulaC20H16N3O7+
Molecular Weight410.36 g/mol
Exact Mass410.10
IUPAC Namemethyl 4-[4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate
SMILESCOC(=O)c1ccc(-[n+]2[nH]oc(=O)c2C(=O)CC2(O)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C20H15N3O7/c1-29-17(25)11-6-8-12(9-7-11)23-16(18(26)30-22-23)15(24)10-20(28)13-4-2-3-5-14(13)21-19(20)27/h2-9,28H,10H2,1H3,(H-,21,22,24,26,27)/p+1
InChIKeyRUYKSIHQRSPVHM-UHFFFAOYSA-O
XLogP0.44
TPSA142.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate?
The IUPAC name of methyl 4-[4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate (CID 10669214) is methyl 4-[4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate?
The canonical SMILES for methyl 4-[4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate is COC(=O)c1ccc(-[n+]2[nH]oc(=O)c2C(=O)CC2(O)C(=O)Nc3ccccc32)cc1.
What is the InChIKey of methyl 4-[4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate?
The InChIKey is RUYKSIHQRSPVHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15N3O7/c1-29-17(25)11-6-8-12(9-7-11)23-16(18(26)30-22-23)15(24)10-20(28)13-4-2-3-5-14(13)21-19(20)27/h2-9,28H,10H2,1H3,(H-,21,22,24,26,27)/p+1.
What are the key properties of methyl 4-[4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate?
methyl 4-[4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate has a molecular weight of 410.36 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]-5-oxo-2H-oxadiazol-3-ium-3-yl]benzoate is sourced from PubChem (CID 10669214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).