2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate

C24H24N2O8 — CID 101187120

IUPAC2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate
SMILESCOC(=O)c1cc2c(C(=O)OC)c(-c3cccc([N+](=O)[O-])c3)c(C(=O)OC(C)C)c(C)n2c1C
InChIInChI=1S/C24H24N2O8/c1-12(2)34-24(29)19-14(4)25-13(3)17(22(27)32-5)11-18(25)21(23(28)33-6)20(19)15-8-7-9-16(10-15)26(30)31/h7-12H,1-6H3
InChIKeyAFCIBUUBVFRJBB-UHFFFAOYSA-N
MW468.46 g/mol
LogP4.27
Rot. Bonds6

About 2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate

2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate (PubChem CID 101187120) has the molecular formula C24H24N2O8 and a molecular weight of 468.46 g/mol. Its IUPAC name is 2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate.

Molecular Properties

Compound Name2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate
PubChem CID101187120
Molecular FormulaC24H24N2O8
Molecular Weight468.46 g/mol
Exact Mass468.15
IUPAC Name2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate
SMILESCOC(=O)c1cc2c(C(=O)OC)c(-c3cccc([N+](=O)[O-])c3)c(C(=O)OC(C)C)c(C)n2c1C
InChIInChI=1S/C24H24N2O8/c1-12(2)34-24(29)19-14(4)25-13(3)17(22(27)32-5)11-18(25)21(23(28)33-6)20(19)15-8-7-9-16(10-15)26(30)31/h7-12H,1-6H3
InChIKeyAFCIBUUBVFRJBB-UHFFFAOYSA-N
XLogP4.27
TPSA126.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate 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
5-O-(2-methoxy-2-oxoethyl) 3-O-propan-2-yl 2-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 91748590
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate
CID 102205935
2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid
CID 10316994
1-(1-methoxypropan-2-yl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3799832
dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate
CID 177479730
methyl 2-(3-nitrophenyl)-1-benzofuran-7-carboxylate
CID 70421121
methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate
CID 23030228
3-O-methyl 5-O-propan-2-yl 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11728858
3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
propan-2-yl 2-methoxy-5-nitrobenzoate
CID 112722997

Frequently Asked Questions

What is the IUPAC name of 2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate?
The IUPAC name of 2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate (CID 101187120) is 2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate.
What is the SMILES notation for 2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate?
The canonical SMILES for 2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate is COC(=O)c1cc2c(C(=O)OC)c(-c3cccc([N+](=O)[O-])c3)c(C(=O)OC(C)C)c(C)n2c1C.
What is the InChIKey of 2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate?
The InChIKey is AFCIBUUBVFRJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O8/c1-12(2)34-24(29)19-14(4)25-13(3)17(22(27)32-5)11-18(25)21(23(28)33-6)20(19)15-8-7-9-16(10-15)26(30)31/h7-12H,1-6H3.
What are the key properties of 2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate?
2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate has a molecular weight of 468.46 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate is sourced from PubChem (CID 101187120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).