dimethyl 9-bromo-3-(2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate

C26H21BrN2O6 — CID 54587826

IUPACdimethyl 9-bromo-3-(2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)c2ccccc2O)=CN2CCc3c([nH]c4ccc(Br)cc34)C12C(=O)OC
InChIInChI=1S/C26H21BrN2O6/c1-34-24(32)19-11-14(22(31)17-5-3-4-6-21(17)30)13-29-10-9-16-18-12-15(27)7-8-20(18)28-23(16)26(19,29)25(33)35-2/h3-8,11-13,28,30H,9-10H2,1-2H3
InChIKeyIXJSWHKNBVBJBO-UHFFFAOYSA-N
MW537.37 g/mol
LogP3.74
Rot. Bonds4

About dimethyl 9-bromo-3-(2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate

dimethyl 9-bromo-3-(2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate (PubChem CID 54587826) has the molecular formula C26H21BrN2O6 and a molecular weight of 537.37 g/mol. Its IUPAC name is dimethyl 9-bromo-3-(2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-bromo-3-(2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate
PubChem CID54587826
Molecular FormulaC26H21BrN2O6
Molecular Weight537.37 g/mol
Exact Mass536.06
IUPAC Namedimethyl 9-bromo-3-(2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)c2ccccc2O)=CN2CCc3c([nH]c4ccc(Br)cc34)C12C(=O)OC
InChIInChI=1S/C26H21BrN2O6/c1-34-24(32)19-11-14(22(31)17-5-3-4-6-21(17)30)13-29-10-9-16-18-12-15(27)7-8-20(18)28-23(16)26(19,29)25(33)35-2/h3-8,11-13,28,30H,9-10H2,1-2H3
InChIKeyIXJSWHKNBVBJBO-UHFFFAOYSA-N
XLogP3.74
TPSA108.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.37
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 9-bromo-3-(2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate?
The IUPAC name of dimethyl 9-bromo-3-(2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate (CID 54587826) is dimethyl 9-bromo-3-(2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate.
What is the SMILES notation for dimethyl 9-bromo-3-(2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate?
The canonical SMILES for dimethyl 9-bromo-3-(2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate is COC(=O)C1=CC(C(=O)c2ccccc2O)=CN2CCc3c([nH]c4ccc(Br)cc34)C12C(=O)OC.
What is the InChIKey of dimethyl 9-bromo-3-(2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate?
The InChIKey is IXJSWHKNBVBJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O6/c1-34-24(32)19-11-14(22(31)17-5-3-4-6-21(17)30)13-29-10-9-16-18-12-15(27)7-8-20(18)28-23(16)26(19,29)25(33)35-2/h3-8,11-13,28,30H,9-10H2,1-2H3.
What are the key properties of dimethyl 9-bromo-3-(2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate?
dimethyl 9-bromo-3-(2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate has a molecular weight of 537.37 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-bromo-3-(2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate is sourced from PubChem (CID 54587826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).