ethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate

C23H18N2O5 — CID 4072689

IUPACethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2c1cc(C)c1ccccc12
InChIInChI=1S/C23H18N2O5/c1-3-30-23(27)18-13-21(22(26)15-7-6-8-16(12-15)25(28)29)24-19-10-5-4-9-17(19)14(2)11-20(18)24/h4-13H,3H2,1-2H3
InChIKeyRDNZSIWIEOWXAD-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.72
Rot. Bonds5

About ethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate

ethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate (PubChem CID 4072689) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is ethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
PubChem CID4072689
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Nameethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2c1cc(C)c1ccccc12
InChIInChI=1S/C23H18N2O5/c1-3-30-23(27)18-13-21(22(26)15-7-6-8-16(12-15)25(28)29)24-19-10-5-4-9-17(19)14(2)11-20(18)24/h4-13H,3H2,1-2H3
InChIKeyRDNZSIWIEOWXAD-UHFFFAOYSA-N
XLogP4.72
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-1-(4-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 4195476
ethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4109223
ethyl 3-(4-fluorophenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 51056800
methyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate
CID 5048123
1-[3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone
CID 102218319
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 2-(3-nitrobenzoyl)-1-benzofuran-5-carboxylate
CID 170872107
ethyl 3-(2-nitrobenzoyl)-5-pyridin-2-ylindolizine-1-carboxylate
CID 71552134
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 3-(3,4,5-trimethoxybenzoyl)naphtho[2,1-e]indolizine-1-carboxylate
CID 168677969
ethyl 1-(4-bromobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 980306
ethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate
CID 4177682

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate?
The IUPAC name of ethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate (CID 4072689) is ethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate is CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2c1cc(C)c1ccccc12.
What is the InChIKey of ethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate?
The InChIKey is RDNZSIWIEOWXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-3-30-23(27)18-13-21(22(26)15-7-6-8-16(12-15)25(28)29)24-19-10-5-4-9-17(19)14(2)11-20(18)24/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate?
ethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate has a molecular weight of 402.41 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 4072689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).