ethyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoylamino]benzoate

C23H21N3O4 — CID 3239620

IUPACethyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc3c4c(cccc24)C(=O)N3CC)cc1
InChIInChI=1S/C23H21N3O4/c1-3-26-19-13-12-18(16-6-5-7-17(20(16)19)21(26)27)25-23(29)24-15-10-8-14(9-11-15)22(28)30-4-2/h5-13H,3-4H2,1-2H3,(H2,24,25,29)
InChIKeyXMJIRJQSDSUUTG-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.64
Rot. Bonds5

About ethyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoylamino]benzoate

ethyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoylamino]benzoate (PubChem CID 3239620) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoylamino]benzoate
PubChem CID3239620
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Nameethyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc3c4c(cccc24)C(=O)N3CC)cc1
InChIInChI=1S/C23H21N3O4/c1-3-26-19-13-12-18(16-6-5-7-17(20(16)19)21(26)27)25-23(29)24-15-10-8-14(9-11-15)22(28)30-4-2/h5-13H,3-4H2,1-2H3,(H2,24,25,29)
InChIKeyXMJIRJQSDSUUTG-UHFFFAOYSA-N
XLogP4.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoylamino]benzoate (CID 3239620) is ethyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2ccc3c4c(cccc24)C(=O)N3CC)cc1.
What is the InChIKey of ethyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoylamino]benzoate?
The InChIKey is XMJIRJQSDSUUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-3-26-19-13-12-18(16-6-5-7-17(20(16)19)21(26)27)25-23(29)24-15-10-8-14(9-11-15)22(28)30-4-2/h5-13H,3-4H2,1-2H3,(H2,24,25,29).
What are the key properties of ethyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoylamino]benzoate?
ethyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoylamino]benzoate has a molecular weight of 403.44 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoylamino]benzoate is sourced from PubChem (CID 3239620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).