8-bromo-5-methylindolizine;8-bromo-5-methylindolizine-2,3-dicarboxylic acid;5-bromo-2-methylpyridine;diethyl 8-bromo-5-methylindolizine-2,3-dicarboxylate;ethyl 2-bromoacetate;ethyl 2-(5-bromo-2-methylpyridin-1-ium-1-yl)acetate;ethyl prop-2-ynoate;methyl 5-methylindolizine-8-carboxylate

C71H75Br6N6O16+ — CID 161206717

IUPAC8-bromo-5-methylindolizine;8-bromo-5-methylindolizine-2,3-dicarboxylic acid;5-bromo-2-methylpyridine;diethyl 8-bromo-5-methylindolizine-2,3-dicarboxylate;ethyl 2-bromoacetate;ethyl 2-(5-bromo-2-methylpyridin-1-ium-1-yl)acetate;ethyl prop-2-ynoate;methyl 5-methylindolizine-8-carboxylate
SMILESC#CC(=O)OCC.CCOC(=O)CBr.CCOC(=O)C[n+]1cc(Br)ccc1C.CCOC(=O)c1cc2c(Br)ccc(C)n2c1C(=O)OCC.COC(=O)c1ccc(C)n2cccc12.Cc1ccc(Br)c2cc(C(=O)O)c(C(=O)O)n12.Cc1ccc(Br)c2cccn12.Cc1ccc(Br)cn1
InChIInChI=1S/C15H16BrNO4.C11H8BrNO4.C11H11NO2.C10H13BrNO2.C9H8BrN.C6H6BrN.C5H6O2.C4H7BrO2/c1-4-20-14(18)10-8-12-11(16)7-6-9(3)17(12)13(10)15(19)21-5-2;1-5-2-3-7(12)8-4-6(10(14)15)9(11(16)17)13(5)8;1-8-5-6-9(11(13)14-2)10-4-3-7-12(8)10;1-3-14-10(13)7-12-6-9(11)5-4-8(12)2;1-7-4-5-8(10)9-3-2-6-11(7)9;1-5-2-3-6(7)4-8-5;1-3-5(6)7-4-2;1-2-7-4(6)3-5/h6-8H,4-5H2,1-3H3;2-4H,1H3,(H,14,15)(H,16,17);3-7H,1-2H3;4-6H,3,7H2,1-2H3;2-6H,1H3;2-4H,1H3;1H,4H2,2H3;2-3H2,1H3/q;;;+1;;;;
InChIKeyUVRRHDSNBXQJDP-UHFFFAOYSA-N
MW1747.83 g/mol
LogP15.70
Rot. Bonds13

About 8-bromo-5-methylindolizine;8-bromo-5-methylindolizine-2,3-dicarboxylic acid;5-bromo-2-methylpyridine;diethyl 8-bromo-5-methylindolizine-2,3-dicarboxylate;ethyl 2-bromoacetate;ethyl 2-(5-bromo-2-methylpyridin-1-ium-1-yl)acetate;ethyl prop-2-ynoate;methyl 5-methylindolizine-8-carboxylate

8-bromo-5-methylindolizine;8-bromo-5-methylindolizine-2,3-dicarboxylic acid;5-bromo-2-methylpyridine;diethyl 8-bromo-5-methylindolizine-2,3-dicarboxylate;ethyl 2-bromoacetate;ethyl 2-(5-bromo-2-methylpyridin-1-ium-1-yl)acetate;ethyl prop-2-ynoate;methyl 5-methylindolizine-8-carboxylate (PubChem CID 161206717) has the molecular formula C71H75Br6N6O16+ and a molecular weight of 1747.83 g/mol. Its IUPAC name is 8-bromo-5-methylindolizine;8-bromo-5-methylindolizine-2,3-dicarboxylic acid;5-bromo-2-methylpyridine;diethyl 8-bromo-5-methylindolizine-2,3-dicarboxylate;ethyl 2-bromoacetate;ethyl 2-(5-bromo-2-methylpyridin-1-ium-1-yl)acetate;ethyl prop-2-ynoate;methyl 5-methylindolizine-8-carboxylate.

Molecular Properties

Compound Name8-bromo-5-methylindolizine;8-bromo-5-methylindolizine-2,3-dicarboxylic acid;5-bromo-2-methylpyridine;diethyl 8-bromo-5-methylindolizine-2,3-dicarboxylate;ethyl 2-bromoacetate;ethyl 2-(5-bromo-2-methylpyridin-1-ium-1-yl)acetate;ethyl prop-2-ynoate;methyl 5-methylindolizine-8-carboxylate
PubChem CID161206717
Molecular FormulaC71H75Br6N6O16+
Molecular Weight1747.83 g/mol
Exact Mass1741.03
IUPAC Name8-bromo-5-methylindolizine;8-bromo-5-methylindolizine-2,3-dicarboxylic acid;5-bromo-2-methylpyridine;diethyl 8-bromo-5-methylindolizine-2,3-dicarboxylate;ethyl 2-bromoacetate;ethyl 2-(5-bromo-2-methylpyridin-1-ium-1-yl)acetate;ethyl prop-2-ynoate;methyl 5-methylindolizine-8-carboxylate
SMILESC#CC(=O)OCC.CCOC(=O)CBr.CCOC(=O)C[n+]1cc(Br)ccc1C.CCOC(=O)c1cc2c(Br)ccc(C)n2c1C(=O)OCC.COC(=O)c1ccc(C)n2cccc12.Cc1ccc(Br)c2cc(C(=O)O)c(C(=O)O)n12.Cc1ccc(Br)c2cccn12.Cc1ccc(Br)cn1
InChIInChI=1S/C15H16BrNO4.C11H8BrNO4.C11H11NO2.C10H13BrNO2.C9H8BrN.C6H6BrN.C5H6O2.C4H7BrO2/c1-4-20-14(18)10-8-12-11(16)7-6-9(3)17(12)13(10)15(19)21-5-2;1-5-2-3-7(12)8-4-6(10(14)15)9(11(16)17)13(5)8;1-8-5-6-9(11(13)14-2)10-4-3-7-12(8)10;1-3-14-10(13)7-12-6-9(11)5-4-8(12)2;1-7-4-5-8(10)9-3-2-6-11(7)9;1-5-2-3-6(7)4-8-5;1-3-5(6)7-4-2;1-2-7-4(6)3-5/h6-8H,4-5H2,1-3H3;2-4H,1H3,(H,14,15)(H,16,17);3-7H,1-2H3;4-6H,3,7H2,1-2H3;2-6H,1H3;2-4H,1H3;1H,4H2,2H3;2-3H2,1H3/q;;;+1;;;;
InChIKeyUVRRHDSNBXQJDP-UHFFFAOYSA-N
XLogP15.70
TPSA266.81 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001747.83
LogP ≤ 515.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-bromo-5-methylindolizine;8-bromo-5-methylindolizine-2,3-dicarboxylic acid;5-bromo-2-methylpyridine;diethyl 8-bromo-5-methylindolizine-2,3-dicarboxylate;ethyl 2-bromoacetate;ethyl 2-(5-bromo-2-methylpyridin-1-ium-1-yl)acetate;ethyl prop-2-ynoate;methyl 5-methylindolizine-8-carboxylate with MolForge

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Related Compounds

CID 159469990
CID 159469990
3-(4-bromobenzoyl)-8-fluoroindolizine-1-carboxylic acid;1-[3-(4-bromobenzoyl)-8-fluoroindolizin-1-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone;2-bromo-1-(4-bromophenyl)ethanone;1-(4-bromophenyl)-2-(3-fluoropyridin-1-ium-1-yl)ethanone;1-[3-[(4-bromophenyl)-hydroxymethyl]-8-fluoroindolizin-1-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone;1-[3-[(4-bromophenyl)methyl]-8-fluoroindolizin-1-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone;ethyl 3-(4-bromobenzoyl)-8-fluoroindolizine-1-carboxylate;ethyl prop-2-ynoate;3-fluoropyridine;trans-(1S,2S)-2-aminocyclohexan-1-ol;bromide
CID 161127199
benzyl 2-bromoacetate;3-O-benzyl 1-O-tert-butyl indolizine-1,3-dicarboxylate;benzyl 1-nitrosoindolizine-3-carboxylate;benzyl 2-pyridin-1-ium-1-ylacetate;tert-butyl prop-2-ynoate;3-phenylmethoxycarbonylindolizine-1-carboxylic acid;pyridine
CID 162268067

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-methylindolizine;8-bromo-5-methylindolizine-2,3-dicarboxylic acid;5-bromo-2-methylpyridine;diethyl 8-bromo-5-methylindolizine-2,3-dicarboxylate;ethyl 2-bromoacetate;ethyl 2-(5-bromo-2-methylpyridin-1-ium-1-yl)acetate;ethyl prop-2-ynoate;methyl 5-methylindolizine-8-carboxylate?
The IUPAC name of 8-bromo-5-methylindolizine;8-bromo-5-methylindolizine-2,3-dicarboxylic acid;5-bromo-2-methylpyridine;diethyl 8-bromo-5-methylindolizine-2,3-dicarboxylate;ethyl 2-bromoacetate;ethyl 2-(5-bromo-2-methylpyridin-1-ium-1-yl)acetate;ethyl prop-2-ynoate;methyl 5-methylindolizine-8-carboxylate (CID 161206717) is 8-bromo-5-methylindolizine;8-bromo-5-methylindolizine-2,3-dicarboxylic acid;5-bromo-2-methylpyridine;diethyl 8-bromo-5-methylindolizine-2,3-dicarboxylate;ethyl 2-bromoacetate;ethyl 2-(5-bromo-2-methylpyridin-1-ium-1-yl)acetate;ethyl prop-2-ynoate;methyl 5-methylindolizine-8-carboxylate.
What is the SMILES notation for 8-bromo-5-methylindolizine;8-bromo-5-methylindolizine-2,3-dicarboxylic acid;5-bromo-2-methylpyridine;diethyl 8-bromo-5-methylindolizine-2,3-dicarboxylate;ethyl 2-bromoacetate;ethyl 2-(5-bromo-2-methylpyridin-1-ium-1-yl)acetate;ethyl prop-2-ynoate;methyl 5-methylindolizine-8-carboxylate?
The canonical SMILES for 8-bromo-5-methylindolizine;8-bromo-5-methylindolizine-2,3-dicarboxylic acid;5-bromo-2-methylpyridine;diethyl 8-bromo-5-methylindolizine-2,3-dicarboxylate;ethyl 2-bromoacetate;ethyl 2-(5-bromo-2-methylpyridin-1-ium-1-yl)acetate;ethyl prop-2-ynoate;methyl 5-methylindolizine-8-carboxylate is C#CC(=O)OCC.CCOC(=O)CBr.CCOC(=O)C[n+]1cc(Br)ccc1C.CCOC(=O)c1cc2c(Br)ccc(C)n2c1C(=O)OCC.COC(=O)c1ccc(C)n2cccc12.Cc1ccc(Br)c2cc(C(=O)O)c(C(=O)O)n12.Cc1ccc(Br)c2cccn12.Cc1ccc(Br)cn1.
What is the InChIKey of 8-bromo-5-methylindolizine;8-bromo-5-methylindolizine-2,3-dicarboxylic acid;5-bromo-2-methylpyridine;diethyl 8-bromo-5-methylindolizine-2,3-dicarboxylate;ethyl 2-bromoacetate;ethyl 2-(5-bromo-2-methylpyridin-1-ium-1-yl)acetate;ethyl prop-2-ynoate;methyl 5-methylindolizine-8-carboxylate?
The InChIKey is UVRRHDSNBXQJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4.C11H8BrNO4.C11H11NO2.C10H13BrNO2.C9H8BrN.C6H6BrN.C5H6O2.C4H7BrO2/c1-4-20-14(18)10-8-12-11(16)7-6-9(3)17(12)13(10)15(19)21-5-2;1-5-2-3-7(12)8-4-6(10(14)15)9(11(16)17)13(5)8;1-8-5-6-9(11(13)14-2)10-4-3-7-12(8)10;1-3-14-10(13)7-12-6-9(11)5-4-8(12)2;1-7-4-5-8(10)9-3-2-6-11(7)9;1-5-2-3-6(7)4-8-5;1-3-5(6)7-4-2;1-2-7-4(6)3-5/h6-8H,4-5H2,1-3H3;2-4H,1H3,(H,14,15)(H,16,17);3-7H,1-2H3;4-6H,3,7H2,1-2H3;2-6H,1H3;2-4H,1H3;1H,4H2,2H3;2-3H2,1H3/q;;;+1;;;;.
What are the key properties of 8-bromo-5-methylindolizine;8-bromo-5-methylindolizine-2,3-dicarboxylic acid;5-bromo-2-methylpyridine;diethyl 8-bromo-5-methylindolizine-2,3-dicarboxylate;ethyl 2-bromoacetate;ethyl 2-(5-bromo-2-methylpyridin-1-ium-1-yl)acetate;ethyl prop-2-ynoate;methyl 5-methylindolizine-8-carboxylate?
8-bromo-5-methylindolizine;8-bromo-5-methylindolizine-2,3-dicarboxylic acid;5-bromo-2-methylpyridine;diethyl 8-bromo-5-methylindolizine-2,3-dicarboxylate;ethyl 2-bromoacetate;ethyl 2-(5-bromo-2-methylpyridin-1-ium-1-yl)acetate;ethyl prop-2-ynoate;methyl 5-methylindolizine-8-carboxylate has a molecular weight of 1747.83 g/mol, XLogP of 15.70, 13 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-methylindolizine;8-bromo-5-methylindolizine-2,3-dicarboxylic acid;5-bromo-2-methylpyridine;diethyl 8-bromo-5-methylindolizine-2,3-dicarboxylate;ethyl 2-bromoacetate;ethyl 2-(5-bromo-2-methylpyridin-1-ium-1-yl)acetate;ethyl prop-2-ynoate;methyl 5-methylindolizine-8-carboxylate is sourced from PubChem (CID 161206717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).