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

C22H18N2O4 — CID 1083001

IUPACethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C22H18N2O4/c1-2-28-22(27)15-9-11-16(12-10-15)23-19(25)13-24-18-8-4-6-14-5-3-7-17(20(14)18)21(24)26/h3-12H,2,13H2,1H3,(H,23,25)
InChIKeyRHFFTCMOANSPCK-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.62
Rot. Bonds5

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

ethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate (PubChem CID 1083001) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is ethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate
PubChem CID1083001
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Nameethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C22H18N2O4/c1-2-28-22(27)15-9-11-16(12-10-15)23-19(25)13-24-18-8-4-6-14-5-3-7-17(20(14)18)21(24)26/h3-12H,2,13H2,1H3,(H,23,25)
InChIKeyRHFFTCMOANSPCK-UHFFFAOYSA-N
XLogP3.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate
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CID 3698270
N-[(Z)-1-(4-methylphenyl)ethylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 124546527
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-propan-2-ylphenyl)acetamide
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2-(2-oxobenzo[cd]indol-1-yl)-N-pentan-2-ylacetamide
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ethyl 4-[[2-[(3Z)-3-[3-[(2R)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetyl]amino]benzoate
CID 27349575
2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylbenzamide
CID 1085704
4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid
CID 4739341
ethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate (CID 1083001) is ethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)cc1.
What is the InChIKey of ethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate?
The InChIKey is RHFFTCMOANSPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-2-28-22(27)15-9-11-16(12-10-15)23-19(25)13-24-18-8-4-6-14-5-3-7-17(20(14)18)21(24)26/h3-12H,2,13H2,1H3,(H,23,25).
What are the key properties of ethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate has a molecular weight of 374.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 1083001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).