methyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate

C21H16N2O4 — CID 1084092

IUPACmethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C21H16N2O4/c1-27-21(26)14-8-10-15(11-9-14)22-18(24)12-23-17-7-3-5-13-4-2-6-16(19(13)17)20(23)25/h2-11H,12H2,1H3,(H,22,24)
InChIKeyVDNRRDKQFCDIQA-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.23
Rot. Bonds4

About methyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate

methyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate (PubChem CID 1084092) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate
PubChem CID1084092
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Namemethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C21H16N2O4/c1-27-21(26)14-8-10-15(11-9-14)22-18(24)12-23-17-7-3-5-13-4-2-6-16(19(13)17)20(23)25/h2-11H,12H2,1H3,(H,22,24)
InChIKeyVDNRRDKQFCDIQA-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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate (CID 1084092) is methyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)cc1.
What is the InChIKey of methyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate?
The InChIKey is VDNRRDKQFCDIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-27-21(26)14-8-10-15(11-9-14)22-18(24)12-23-17-7-3-5-13-4-2-6-16(19(13)17)20(23)25/h2-11H,12H2,1H3,(H,22,24).
What are the key properties of methyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate?
methyl 4-[[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 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 1084092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).