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

C22H18N2O4 — CID 4247435

IUPACmethyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoyl]benzoate
SMILESCCN1C(=O)c2cccc3c(NC(=O)c4ccc(C(=O)OC)cc4)ccc1c23
InChIInChI=1S/C22H18N2O4/c1-3-24-18-12-11-17(15-5-4-6-16(19(15)18)21(24)26)23-20(25)13-7-9-14(10-8-13)22(27)28-2/h4-12H,3H2,1-2H3,(H,23,25)
InChIKeyNZJFWJGMSOJRQY-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.86
Rot. Bonds4

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

methyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoyl]benzoate (PubChem CID 4247435) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is methyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoyl]benzoate
PubChem CID4247435
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Namemethyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoyl]benzoate
SMILESCCN1C(=O)c2cccc3c(NC(=O)c4ccc(C(=O)OC)cc4)ccc1c23
InChIInChI=1S/C22H18N2O4/c1-3-24-18-12-11-17(15-5-4-6-16(19(15)18)21(24)26)23-20(25)13-7-9-14(10-8-13)22(27)28-2/h4-12H,3H2,1-2H3,(H,23,25)
InChIKeyNZJFWJGMSOJRQY-UHFFFAOYSA-N
XLogP3.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoyl]benzoate (CID 4247435) is methyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoyl]benzoate is CCN1C(=O)c2cccc3c(NC(=O)c4ccc(C(=O)OC)cc4)ccc1c23.
What is the InChIKey of methyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoyl]benzoate?
The InChIKey is NZJFWJGMSOJRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-3-24-18-12-11-17(15-5-4-6-16(19(15)18)21(24)26)23-20(25)13-7-9-14(10-8-13)22(27)28-2/h4-12H,3H2,1-2H3,(H,23,25).
What are the key properties of methyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoyl]benzoate?
methyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoyl]benzoate has a molecular weight of 374.40 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)carbamoyl]benzoate is sourced from PubChem (CID 4247435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).