12b-O-ethyl 1-O-methyl 3-(5-chloro-2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate

C27H23ClN2O6 — CID 71082768

IUPAC12b-O-ethyl 1-O-methyl 3-(5-chloro-2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate
SMILESCCOC(=O)C12C(C(=O)OC)=CC(C(=O)c3cc(Cl)ccc3O)=CN1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C27H23ClN2O6/c1-3-36-26(34)27-20(25(33)35-2)12-15(23(32)19-13-16(28)8-9-22(19)31)14-30(27)11-10-18-17-6-4-5-7-21(17)29-24(18)27/h4-9,12-14,29,31H,3,10-11H2,1-2H3
InChIKeyAIBAOAPLDMWUFN-UHFFFAOYSA-N
MW506.94 g/mol
LogP4.02
Rot. Bonds5

About 12b-O-ethyl 1-O-methyl 3-(5-chloro-2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate

12b-O-ethyl 1-O-methyl 3-(5-chloro-2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate (PubChem CID 71082768) has the molecular formula C27H23ClN2O6 and a molecular weight of 506.94 g/mol. Its IUPAC name is 12b-O-ethyl 1-O-methyl 3-(5-chloro-2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate.

Molecular Properties

Compound Name12b-O-ethyl 1-O-methyl 3-(5-chloro-2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate
PubChem CID71082768
Molecular FormulaC27H23ClN2O6
Molecular Weight506.94 g/mol
Exact Mass506.12
IUPAC Name12b-O-ethyl 1-O-methyl 3-(5-chloro-2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate
SMILESCCOC(=O)C12C(C(=O)OC)=CC(C(=O)c3cc(Cl)ccc3O)=CN1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C27H23ClN2O6/c1-3-36-26(34)27-20(25(33)35-2)12-15(23(32)19-13-16(28)8-9-22(19)31)14-30(27)11-10-18-17-6-4-5-7-21(17)29-24(18)27/h4-9,12-14,29,31H,3,10-11H2,1-2H3
InChIKeyAIBAOAPLDMWUFN-UHFFFAOYSA-N
XLogP4.02
TPSA108.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.94
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 12b-O-ethyl 1-O-methyl 3-(5-chloro-2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate?
The IUPAC name of 12b-O-ethyl 1-O-methyl 3-(5-chloro-2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate (CID 71082768) is 12b-O-ethyl 1-O-methyl 3-(5-chloro-2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate.
What is the SMILES notation for 12b-O-ethyl 1-O-methyl 3-(5-chloro-2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate?
The canonical SMILES for 12b-O-ethyl 1-O-methyl 3-(5-chloro-2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate is CCOC(=O)C12C(C(=O)OC)=CC(C(=O)c3cc(Cl)ccc3O)=CN1CCc1c2[nH]c2ccccc12.
What is the InChIKey of 12b-O-ethyl 1-O-methyl 3-(5-chloro-2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate?
The InChIKey is AIBAOAPLDMWUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O6/c1-3-36-26(34)27-20(25(33)35-2)12-15(23(32)19-13-16(28)8-9-22(19)31)14-30(27)11-10-18-17-6-4-5-7-21(17)29-24(18)27/h4-9,12-14,29,31H,3,10-11H2,1-2H3.
What are the key properties of 12b-O-ethyl 1-O-methyl 3-(5-chloro-2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate?
12b-O-ethyl 1-O-methyl 3-(5-chloro-2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate has a molecular weight of 506.94 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12b-O-ethyl 1-O-methyl 3-(5-chloro-2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate is sourced from PubChem (CID 71082768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).