methyl 3-amino-2-benzoyl-6-cyano-5-methyl-7-(5-nitrofuran-2-yl)indolizine-8-carboxylate

C23H16N4O6 — CID 11113052

IUPACmethyl 3-amino-2-benzoyl-6-cyano-5-methyl-7-(5-nitrofuran-2-yl)indolizine-8-carboxylate
SMILESCOC(=O)c1c(-c2ccc([N+](=O)[O-])o2)c(C#N)c(C)n2c(N)c(C(=O)c3ccccc3)cc12
InChIInChI=1S/C23H16N4O6/c1-12-15(11-24)19(17-8-9-18(33-17)27(30)31)20(23(29)32-2)16-10-14(22(25)26(12)16)21(28)13-6-4-3-5-7-13/h3-10H,25H2,1-2H3
InChIKeyGHBJUQZRZCLTRC-UHFFFAOYSA-N
MW444.40 g/mol
LogP3.89
Rot. Bonds5

About methyl 3-amino-2-benzoyl-6-cyano-5-methyl-7-(5-nitrofuran-2-yl)indolizine-8-carboxylate

methyl 3-amino-2-benzoyl-6-cyano-5-methyl-7-(5-nitrofuran-2-yl)indolizine-8-carboxylate (PubChem CID 11113052) has the molecular formula C23H16N4O6 and a molecular weight of 444.40 g/mol. Its IUPAC name is methyl 3-amino-2-benzoyl-6-cyano-5-methyl-7-(5-nitrofuran-2-yl)indolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-benzoyl-6-cyano-5-methyl-7-(5-nitrofuran-2-yl)indolizine-8-carboxylate
PubChem CID11113052
Molecular FormulaC23H16N4O6
Molecular Weight444.40 g/mol
Exact Mass444.11
IUPAC Namemethyl 3-amino-2-benzoyl-6-cyano-5-methyl-7-(5-nitrofuran-2-yl)indolizine-8-carboxylate
SMILESCOC(=O)c1c(-c2ccc([N+](=O)[O-])o2)c(C#N)c(C)n2c(N)c(C(=O)c3ccccc3)cc12
InChIInChI=1S/C23H16N4O6/c1-12-15(11-24)19(17-8-9-18(33-17)27(30)31)20(23(29)32-2)16-10-14(22(25)26(12)16)21(28)13-6-4-3-5-7-13/h3-10H,25H2,1-2H3
InChIKeyGHBJUQZRZCLTRC-UHFFFAOYSA-N
XLogP3.89
TPSA153.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-amino-2-benzoyl-6-cyano-5-methyl-7-(5-nitrofuran-2-yl)indolizine-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-O-methyl 6-O-propan-2-yl 3-amino-2-benzoyl-5-methyl-7-(2-nitrophenyl)indolizine-6,8-dicarboxylate
CID 11813281
ethyl 2-(furan-2-yl)-1-(5-nitrofuran-2-yl)indolizine-3-carboxylate
CID 12569353
dimethyl 2-cyano-3,5-dimethyl-7-thiophen-2-ylindolizine-6,8-dicarboxylate
CID 101187128
methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate
CID 42598064
2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate
CID 101187120
ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate
CID 110194656
methyl 2-cyano-4-fluoro-6-methoxy-3-phenylbenzoate
CID 175446820
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 2-cyano-6-formyl-3-nitrobenzoate
CID 134647429
trimethyl 4-benzoylbenzene-1,2,3-tricarboxylate
CID 139914532

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-benzoyl-6-cyano-5-methyl-7-(5-nitrofuran-2-yl)indolizine-8-carboxylate?
The IUPAC name of methyl 3-amino-2-benzoyl-6-cyano-5-methyl-7-(5-nitrofuran-2-yl)indolizine-8-carboxylate (CID 11113052) is methyl 3-amino-2-benzoyl-6-cyano-5-methyl-7-(5-nitrofuran-2-yl)indolizine-8-carboxylate.
What is the SMILES notation for methyl 3-amino-2-benzoyl-6-cyano-5-methyl-7-(5-nitrofuran-2-yl)indolizine-8-carboxylate?
The canonical SMILES for methyl 3-amino-2-benzoyl-6-cyano-5-methyl-7-(5-nitrofuran-2-yl)indolizine-8-carboxylate is COC(=O)c1c(-c2ccc([N+](=O)[O-])o2)c(C#N)c(C)n2c(N)c(C(=O)c3ccccc3)cc12.
What is the InChIKey of methyl 3-amino-2-benzoyl-6-cyano-5-methyl-7-(5-nitrofuran-2-yl)indolizine-8-carboxylate?
The InChIKey is GHBJUQZRZCLTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O6/c1-12-15(11-24)19(17-8-9-18(33-17)27(30)31)20(23(29)32-2)16-10-14(22(25)26(12)16)21(28)13-6-4-3-5-7-13/h3-10H,25H2,1-2H3.
What are the key properties of methyl 3-amino-2-benzoyl-6-cyano-5-methyl-7-(5-nitrofuran-2-yl)indolizine-8-carboxylate?
methyl 3-amino-2-benzoyl-6-cyano-5-methyl-7-(5-nitrofuran-2-yl)indolizine-8-carboxylate has a molecular weight of 444.40 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-benzoyl-6-cyano-5-methyl-7-(5-nitrofuran-2-yl)indolizine-8-carboxylate is sourced from PubChem (CID 11113052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).