7-O-ethyl 1-O,2-O-dimethyl 3-(4-nitrobenzoyl)indolizine-1,2,7-tricarboxylate

C22H18N2O9 — CID 3737511

IUPAC7-O-ethyl 1-O,2-O-dimethyl 3-(4-nitrobenzoyl)indolizine-1,2,7-tricarboxylate
SMILESCCOC(=O)c1ccn2c(C(=O)c3ccc([N+](=O)[O-])cc3)c(C(=O)OC)c(C(=O)OC)c2c1
InChIInChI=1S/C22H18N2O9/c1-4-33-20(26)13-9-10-23-15(11-13)16(21(27)31-2)17(22(28)32-3)18(23)19(25)12-5-7-14(8-6-12)24(29)30/h5-11H,4H2,1-3H3
InChIKeyNLDRPPVYBDMXJU-UHFFFAOYSA-N
MW454.39 g/mol
LogP2.83
Rot. Bonds7

About 7-O-ethyl 1-O,2-O-dimethyl 3-(4-nitrobenzoyl)indolizine-1,2,7-tricarboxylate

7-O-ethyl 1-O,2-O-dimethyl 3-(4-nitrobenzoyl)indolizine-1,2,7-tricarboxylate (PubChem CID 3737511) has the molecular formula C22H18N2O9 and a molecular weight of 454.39 g/mol. Its IUPAC name is 7-O-ethyl 1-O,2-O-dimethyl 3-(4-nitrobenzoyl)indolizine-1,2,7-tricarboxylate.

Molecular Properties

Compound Name7-O-ethyl 1-O,2-O-dimethyl 3-(4-nitrobenzoyl)indolizine-1,2,7-tricarboxylate
PubChem CID3737511
Molecular FormulaC22H18N2O9
Molecular Weight454.39 g/mol
Exact Mass454.10
IUPAC Name7-O-ethyl 1-O,2-O-dimethyl 3-(4-nitrobenzoyl)indolizine-1,2,7-tricarboxylate
SMILESCCOC(=O)c1ccn2c(C(=O)c3ccc([N+](=O)[O-])cc3)c(C(=O)OC)c(C(=O)OC)c2c1
InChIInChI=1S/C22H18N2O9/c1-4-33-20(26)13-9-10-23-15(11-13)16(21(27)31-2)17(22(28)32-3)18(23)19(25)12-5-7-14(8-6-12)24(29)30/h5-11H,4H2,1-3H3
InChIKeyNLDRPPVYBDMXJU-UHFFFAOYSA-N
XLogP2.83
TPSA143.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

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CID 16090079
CID 122188471
CID 122188471
CID 122188472
CID 122188472
CID 122188473
CID 122188473
CID 122188474
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CID 122188475
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CID 3540091
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CID 838368

Frequently Asked Questions

What is the IUPAC name of 7-O-ethyl 1-O,2-O-dimethyl 3-(4-nitrobenzoyl)indolizine-1,2,7-tricarboxylate?
The IUPAC name of 7-O-ethyl 1-O,2-O-dimethyl 3-(4-nitrobenzoyl)indolizine-1,2,7-tricarboxylate (CID 3737511) is 7-O-ethyl 1-O,2-O-dimethyl 3-(4-nitrobenzoyl)indolizine-1,2,7-tricarboxylate.
What is the SMILES notation for 7-O-ethyl 1-O,2-O-dimethyl 3-(4-nitrobenzoyl)indolizine-1,2,7-tricarboxylate?
The canonical SMILES for 7-O-ethyl 1-O,2-O-dimethyl 3-(4-nitrobenzoyl)indolizine-1,2,7-tricarboxylate is CCOC(=O)c1ccn2c(C(=O)c3ccc([N+](=O)[O-])cc3)c(C(=O)OC)c(C(=O)OC)c2c1.
What is the InChIKey of 7-O-ethyl 1-O,2-O-dimethyl 3-(4-nitrobenzoyl)indolizine-1,2,7-tricarboxylate?
The InChIKey is NLDRPPVYBDMXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O9/c1-4-33-20(26)13-9-10-23-15(11-13)16(21(27)31-2)17(22(28)32-3)18(23)19(25)12-5-7-14(8-6-12)24(29)30/h5-11H,4H2,1-3H3.
What are the key properties of 7-O-ethyl 1-O,2-O-dimethyl 3-(4-nitrobenzoyl)indolizine-1,2,7-tricarboxylate?
7-O-ethyl 1-O,2-O-dimethyl 3-(4-nitrobenzoyl)indolizine-1,2,7-tricarboxylate has a molecular weight of 454.39 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-ethyl 1-O,2-O-dimethyl 3-(4-nitrobenzoyl)indolizine-1,2,7-tricarboxylate is sourced from PubChem (CID 3737511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).