ethyl 2-[7-[(1,3-dioxoisoindol-2-yl)oxymethyl]-1-methylindazol-6-yl]-2-oxoacetate

C21H17N3O6 — CID 134251635

IUPACethyl 2-[7-[(1,3-dioxoisoindol-2-yl)oxymethyl]-1-methylindazol-6-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2cnn(C)c2c1CON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H17N3O6/c1-3-29-21(28)18(25)13-9-8-12-10-22-23(2)17(12)16(13)11-30-24-19(26)14-6-4-5-7-15(14)20(24)27/h4-10H,3,11H2,1-2H3
InChIKeyBXWMMSDTANHGCG-UHFFFAOYSA-N
MW407.38 g/mol
LogP2.05
Rot. Bonds6

About ethyl 2-[7-[(1,3-dioxoisoindol-2-yl)oxymethyl]-1-methylindazol-6-yl]-2-oxoacetate

ethyl 2-[7-[(1,3-dioxoisoindol-2-yl)oxymethyl]-1-methylindazol-6-yl]-2-oxoacetate (PubChem CID 134251635) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is ethyl 2-[7-[(1,3-dioxoisoindol-2-yl)oxymethyl]-1-methylindazol-6-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[7-[(1,3-dioxoisoindol-2-yl)oxymethyl]-1-methylindazol-6-yl]-2-oxoacetate
PubChem CID134251635
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Nameethyl 2-[7-[(1,3-dioxoisoindol-2-yl)oxymethyl]-1-methylindazol-6-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2cnn(C)c2c1CON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H17N3O6/c1-3-29-21(28)18(25)13-9-8-12-10-22-23(2)17(12)16(13)11-30-24-19(26)14-6-4-5-7-15(14)20(24)27/h4-10H,3,11H2,1-2H3
InChIKeyBXWMMSDTANHGCG-UHFFFAOYSA-N
XLogP2.05
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1,7-dimethylindazol-6-yl)-2-oxoacetate
CID 122534993
ethyl 2-[4-(cyclohexylmethoxy)-2-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2-oxoacetate
CID 122534949
ethyl 2-(1-methylindazol-5-yl)-2-oxoacetate
CID 86700316
ethyl 2-[8-(bromomethyl)-2-methylquinolin-7-yl]-2-oxoacetate
CID 138741894
7-methoxy-1-methylindazole-6-carboxylic acid
CID 117109695
ethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate
CID 131247502
ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 102164376
2-(2-aminoprop-2-enoxy)isoindole-1,3-dione;methanamine;propane
CID 143480902
quinolin-2-ylmethanol;2-(quinolin-2-ylmethoxy)isoindole-1,3-dione
CID 162125070
ethyl 5-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1-methylpyrazole-4-carboxylate
CID 108738766
ethyl 2-(6-hydroxynaphthalen-2-yl)-2-oxoacetate
CID 53231119
1-[6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-pyridinyl]hexylcarbamic acid
CID 68607386

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[(1,3-dioxoisoindol-2-yl)oxymethyl]-1-methylindazol-6-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[7-[(1,3-dioxoisoindol-2-yl)oxymethyl]-1-methylindazol-6-yl]-2-oxoacetate (CID 134251635) is ethyl 2-[7-[(1,3-dioxoisoindol-2-yl)oxymethyl]-1-methylindazol-6-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[7-[(1,3-dioxoisoindol-2-yl)oxymethyl]-1-methylindazol-6-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[7-[(1,3-dioxoisoindol-2-yl)oxymethyl]-1-methylindazol-6-yl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc2cnn(C)c2c1CON1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[7-[(1,3-dioxoisoindol-2-yl)oxymethyl]-1-methylindazol-6-yl]-2-oxoacetate?
The InChIKey is BXWMMSDTANHGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6/c1-3-29-21(28)18(25)13-9-8-12-10-22-23(2)17(12)16(13)11-30-24-19(26)14-6-4-5-7-15(14)20(24)27/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[7-[(1,3-dioxoisoindol-2-yl)oxymethyl]-1-methylindazol-6-yl]-2-oxoacetate?
ethyl 2-[7-[(1,3-dioxoisoindol-2-yl)oxymethyl]-1-methylindazol-6-yl]-2-oxoacetate has a molecular weight of 407.38 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[(1,3-dioxoisoindol-2-yl)oxymethyl]-1-methylindazol-6-yl]-2-oxoacetate is sourced from PubChem (CID 134251635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).