5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;methyl 2-[acetyloxy-(6-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 5-chloroindolizine-2-carboxylate;methyl 2-[(6-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate

C53H43Cl6N7O12 — CID 164987253

IUPAC5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;methyl 2-[acetyloxy-(6-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 5-chloroindolizine-2-carboxylate;methyl 2-[(6-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1cccc(Cl)n1.C=C(C(=O)OC)C(OC(C)=O)c1cccc(Cl)n1.COC(=O)c1cc2cccc(Cl)n2c1.N#Cc1cccc(Cl)n1.O=C(O)c1cc2cccc(Cl)n2c1.O=Cc1cccc(Cl)n1
InChIInChI=1S/C12H12ClNO4.C10H10ClNO3.C10H8ClNO2.C9H6ClNO2.C6H3ClN2.C6H4ClNO/c1-7(12(16)17-3)11(18-8(2)15)9-5-4-6-10(13)14-9;1-6(10(14)15-2)9(13)7-4-3-5-8(11)12-7;1-14-10(13)7-5-8-3-2-4-9(11)12(8)6-7;10-8-3-1-2-7-4-6(9(12)13)5-11(7)8;7-6-3-1-2-5(4-8)9-6;7-6-3-1-2-5(4-9)8-6/h4-6,11H,1H2,2-3H3;3-5,9,13H,1H2,2H3;2-6H,1H3;1-5H,(H,12,13);1-3H;1-4H
InChIKeyGILXKCWXEIUSDG-UHFFFAOYSA-N
MW1182.68 g/mol
LogP11.39
Rot. Bonds10

About 5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;methyl 2-[acetyloxy-(6-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 5-chloroindolizine-2-carboxylate;methyl 2-[(6-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate

5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;methyl 2-[acetyloxy-(6-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 5-chloroindolizine-2-carboxylate;methyl 2-[(6-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate (PubChem CID 164987253) has the molecular formula C53H43Cl6N7O12 and a molecular weight of 1182.68 g/mol. Its IUPAC name is 5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;methyl 2-[acetyloxy-(6-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 5-chloroindolizine-2-carboxylate;methyl 2-[(6-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Name5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;methyl 2-[acetyloxy-(6-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 5-chloroindolizine-2-carboxylate;methyl 2-[(6-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate
PubChem CID164987253
Molecular FormulaC53H43Cl6N7O12
Molecular Weight1182.68 g/mol
Exact Mass1179.11
IUPAC Name5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;methyl 2-[acetyloxy-(6-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 5-chloroindolizine-2-carboxylate;methyl 2-[(6-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1cccc(Cl)n1.C=C(C(=O)OC)C(OC(C)=O)c1cccc(Cl)n1.COC(=O)c1cc2cccc(Cl)n2c1.N#Cc1cccc(Cl)n1.O=C(O)c1cc2cccc(Cl)n2c1.O=Cc1cccc(Cl)n1
InChIInChI=1S/C12H12ClNO4.C10H10ClNO3.C10H8ClNO2.C9H6ClNO2.C6H3ClN2.C6H4ClNO/c1-7(12(16)17-3)11(18-8(2)15)9-5-4-6-10(13)14-9;1-6(10(14)15-2)9(13)7-4-3-5-8(11)12-7;1-14-10(13)7-5-8-3-2-4-9(11)12(8)6-7;10-8-3-1-2-7-4-6(9(12)13)5-11(7)8;7-6-3-1-2-5(4-8)9-6;7-6-3-1-2-5(4-9)8-6/h4-6,11H,1H2,2-3H3;3-5,9,13H,1H2,2H3;2-6H,1H3;1-5H,(H,12,13);1-3H;1-4H
InChIKeyGILXKCWXEIUSDG-UHFFFAOYSA-N
XLogP11.39
TPSA263.97 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.68
LogP ≤ 511.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;methyl 2-[acetyloxy-(6-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 5-chloroindolizine-2-carboxylate;methyl 2-[(6-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of 5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;methyl 2-[acetyloxy-(6-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 5-chloroindolizine-2-carboxylate;methyl 2-[(6-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate (CID 164987253) is 5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;methyl 2-[acetyloxy-(6-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 5-chloroindolizine-2-carboxylate;methyl 2-[(6-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for 5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;methyl 2-[acetyloxy-(6-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 5-chloroindolizine-2-carboxylate;methyl 2-[(6-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for 5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;methyl 2-[acetyloxy-(6-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 5-chloroindolizine-2-carboxylate;methyl 2-[(6-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1cccc(Cl)n1.C=C(C(=O)OC)C(OC(C)=O)c1cccc(Cl)n1.COC(=O)c1cc2cccc(Cl)n2c1.N#Cc1cccc(Cl)n1.O=C(O)c1cc2cccc(Cl)n2c1.O=Cc1cccc(Cl)n1.
What is the InChIKey of 5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;methyl 2-[acetyloxy-(6-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 5-chloroindolizine-2-carboxylate;methyl 2-[(6-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is GILXKCWXEIUSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4.C10H10ClNO3.C10H8ClNO2.C9H6ClNO2.C6H3ClN2.C6H4ClNO/c1-7(12(16)17-3)11(18-8(2)15)9-5-4-6-10(13)14-9;1-6(10(14)15-2)9(13)7-4-3-5-8(11)12-7;1-14-10(13)7-5-8-3-2-4-9(11)12(8)6-7;10-8-3-1-2-7-4-6(9(12)13)5-11(7)8;7-6-3-1-2-5(4-8)9-6;7-6-3-1-2-5(4-9)8-6/h4-6,11H,1H2,2-3H3;3-5,9,13H,1H2,2H3;2-6H,1H3;1-5H,(H,12,13);1-3H;1-4H.
What are the key properties of 5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;methyl 2-[acetyloxy-(6-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 5-chloroindolizine-2-carboxylate;methyl 2-[(6-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate?
5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;methyl 2-[acetyloxy-(6-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 5-chloroindolizine-2-carboxylate;methyl 2-[(6-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 1182.68 g/mol, XLogP of 11.39, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;methyl 2-[acetyloxy-(6-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 5-chloroindolizine-2-carboxylate;methyl 2-[(6-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 164987253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).