methyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate

C21H16N2O4 — CID 1084274

IUPACmethyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C21H16N2O4/c1-27-21(26)14-8-2-3-10-16(14)22-18(24)12-23-17-11-5-7-13-6-4-9-15(19(13)17)20(23)25/h2-11H,12H2,1H3,(H,22,24)
InChIKeyPJHVGVIQKWHZPR-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.23
Rot. Bonds4

About methyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate

methyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate (PubChem CID 1084274) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate
PubChem CID1084274
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Namemethyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C21H16N2O4/c1-27-21(26)14-8-2-3-10-16(14)22-18(24)12-23-17-11-5-7-13-6-4-9-15(19(13)17)20(23)25/h2-11H,12H2,1H3,(H,22,24)
InChIKeyPJHVGVIQKWHZPR-UHFFFAOYSA-N
XLogP3.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylbenzamide
CID 1085704
N-(2-ethoxyphenyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 893347
2-(2-oxobenzo[cd]indol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 989246
N-cyclohexyl-2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzamide
CID 1091802
methyl 2-[[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]benzoate
CID 113201934
ethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate
CID 1083001
2-(2-oxobenzo[cd]indol-1-yl)-N-pentan-3-ylacetamide
CID 7894073
N-(2,3-dimethylphenyl)-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
CID 113202033
2-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid
CID 4737279
N-(2-hydroxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 43509846
methyl 2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 2992916
2-(2-oxobenzo[cd]indol-1-yl)-N-[(1R)-1-phenylpropyl]acetamide
CID 94027165

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate (CID 1084274) is methyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of methyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate?
The InChIKey is PJHVGVIQKWHZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-27-21(26)14-8-2-3-10-16(14)22-18(24)12-23-17-11-5-7-13-6-4-9-15(19(13)17)20(23)25/h2-11H,12H2,1H3,(H,22,24).
What are the key properties of methyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate?
methyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate has a molecular weight of 360.37 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 1084274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).