methyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate

C17H13N3O5 — CID 113201934

IUPACmethyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1C(=O)c2cccnc2C1=O
InChIInChI=1S/C17H13N3O5/c1-25-17(24)10-5-2-3-7-12(10)19-13(21)9-20-15(22)11-6-4-8-18-14(11)16(20)23/h2-8H,9H2,1H3,(H,19,21)
InChIKeyHBJBZMFLZSZICP-UHFFFAOYSA-N
MW339.31 g/mol
LogP1.10
Rot. Bonds4

About methyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate

methyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate (PubChem CID 113201934) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is methyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate
PubChem CID113201934
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Namemethyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1C(=O)c2cccnc2C1=O
InChIInChI=1S/C17H13N3O5/c1-25-17(24)10-5-2-3-7-12(10)19-13(21)9-20-15(22)11-6-4-8-18-14(11)16(20)23/h2-8H,9H2,1H3,(H,19,21)
InChIKeyHBJBZMFLZSZICP-UHFFFAOYSA-N
XLogP1.10
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
CID 113201908
N-(5-chloro-2-methoxyphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
CID 113201914
methyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate
CID 1084274
N-(2,6-difluorophenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
CID 113201972
N-[4-(dimethylamino)phenyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
CID 113201938
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide
CID 4692603
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate
CID 1301297
N-(3-bromo-4-methylphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
CID 113201916
methyl 2-[[2-(3-oxo-2-phenylpyrazolo[3,4-b]pyridin-1-yl)acetyl]amino]benzoate
CID 53007349
methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate
CID 935456
N-(2-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 973448
ethyl 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetate
CID 15744738

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate (CID 113201934) is methyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN1C(=O)c2cccnc2C1=O.
What is the InChIKey of methyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate?
The InChIKey is HBJBZMFLZSZICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-25-17(24)10-5-2-3-7-12(10)19-13(21)9-20-15(22)11-6-4-8-18-14(11)16(20)23/h2-8H,9H2,1H3,(H,19,21).
What are the key properties of methyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate?
methyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate has a molecular weight of 339.31 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate is sourced from PubChem (CID 113201934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).