1-O,2-O-dimethyl 7-O-propan-2-yl 3-benzoylindolizine-1,2,7-tricarboxylate

C23H21NO7 — CID 170341547

IUPAC1-O,2-O-dimethyl 7-O-propan-2-yl 3-benzoylindolizine-1,2,7-tricarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2cc(C(=O)OC(C)C)ccn2c1C(=O)c1ccccc1
InChIInChI=1S/C23H21NO7/c1-13(2)31-21(26)15-10-11-24-16(12-15)17(22(27)29-3)18(23(28)30-4)19(24)20(25)14-8-6-5-7-9-14/h5-13H,1-4H3
InChIKeyANDOFNJTKIGQHL-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.31
Rot. Bonds6

About 1-O,2-O-dimethyl 7-O-propan-2-yl 3-benzoylindolizine-1,2,7-tricarboxylate

1-O,2-O-dimethyl 7-O-propan-2-yl 3-benzoylindolizine-1,2,7-tricarboxylate (PubChem CID 170341547) has the molecular formula C23H21NO7 and a molecular weight of 423.42 g/mol. Its IUPAC name is 1-O,2-O-dimethyl 7-O-propan-2-yl 3-benzoylindolizine-1,2,7-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-dimethyl 7-O-propan-2-yl 3-benzoylindolizine-1,2,7-tricarboxylate
PubChem CID170341547
Molecular FormulaC23H21NO7
Molecular Weight423.42 g/mol
Exact Mass423.13
IUPAC Name1-O,2-O-dimethyl 7-O-propan-2-yl 3-benzoylindolizine-1,2,7-tricarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2cc(C(=O)OC(C)C)ccn2c1C(=O)c1ccccc1
InChIInChI=1S/C23H21NO7/c1-13(2)31-21(26)15-10-11-24-16(12-15)17(22(27)29-3)18(23(28)30-4)19(24)20(25)14-8-6-5-7-9-14/h5-13H,1-4H3
InChIKeyANDOFNJTKIGQHL-UHFFFAOYSA-N
XLogP3.31
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 7-benzoyl-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 11451009
3-benzoyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methoxycarbonylindolizine-7-carboxylic acid
CID 141459299
dimethyl 1-benzoylpyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 44612996
methyl 3-acetyl-1-benzoyl-2-(4-fluoro-3-phenoxyphenyl)indolizine-7-carboxylate
CID 11504377
dimethyl 3-(3,4-dimethoxybenzoyl)-7-(dimethylamino)indolizine-1,2-dicarboxylate
CID 118723974
trimethyl 7-pyridin-4-ylindolizine-1,2,3-tricarboxylate
CID 71421645
methyl 1-benzoyl-2-phenylindolizine-3-carboxylate
CID 23251514
dimethyl 7-(4-bromobenzoyl)-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 15482593
dibutyl 3-benzoylindolizine-1,2-dicarboxylate
CID 141260266
tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate
CID 102592899
dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
CID 44612861
propan-2-yl 2-phenylindolizine-7-carboxylate
CID 175803341

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-dimethyl 7-O-propan-2-yl 3-benzoylindolizine-1,2,7-tricarboxylate?
The IUPAC name of 1-O,2-O-dimethyl 7-O-propan-2-yl 3-benzoylindolizine-1,2,7-tricarboxylate (CID 170341547) is 1-O,2-O-dimethyl 7-O-propan-2-yl 3-benzoylindolizine-1,2,7-tricarboxylate.
What is the SMILES notation for 1-O,2-O-dimethyl 7-O-propan-2-yl 3-benzoylindolizine-1,2,7-tricarboxylate?
The canonical SMILES for 1-O,2-O-dimethyl 7-O-propan-2-yl 3-benzoylindolizine-1,2,7-tricarboxylate is COC(=O)c1c(C(=O)OC)c2cc(C(=O)OC(C)C)ccn2c1C(=O)c1ccccc1.
What is the InChIKey of 1-O,2-O-dimethyl 7-O-propan-2-yl 3-benzoylindolizine-1,2,7-tricarboxylate?
The InChIKey is ANDOFNJTKIGQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7/c1-13(2)31-21(26)15-10-11-24-16(12-15)17(22(27)29-3)18(23(28)30-4)19(24)20(25)14-8-6-5-7-9-14/h5-13H,1-4H3.
What are the key properties of 1-O,2-O-dimethyl 7-O-propan-2-yl 3-benzoylindolizine-1,2,7-tricarboxylate?
1-O,2-O-dimethyl 7-O-propan-2-yl 3-benzoylindolizine-1,2,7-tricarboxylate has a molecular weight of 423.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-dimethyl 7-O-propan-2-yl 3-benzoylindolizine-1,2,7-tricarboxylate is sourced from PubChem (CID 170341547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).