6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3,5-dichloro-2-pyridinyl)-2-methylidenebutanoate

C46H35Cl10N5O10 — CID 164980187

IUPAC6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3,5-dichloro-2-pyridinyl)-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)c1ncc(Cl)cc1Cl.C=C(C(=O)OC)C(O)c1ncc(Cl)cc1Cl.COC(=O)c1cc2c(Cl)cc(Cl)cn2c1.O=C(O)c1cc2c(Cl)cc(Cl)cn2c1.O=Cc1ncc(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2NO2.C10H9Cl2NO3.C10H7Cl2NO2.C9H5Cl2NO2.C6H3Cl2NO/c1-6(7(2)11(15)16-3)10-9(13)4-8(12)5-14-10;1-5(10(15)16-2)9(14)8-7(12)3-6(11)4-13-8;1-15-10(14)6-2-9-8(12)3-7(11)5-13(9)4-6;10-6-2-7(11)8-1-5(9(13)14)3-12(8)4-6;7-4-1-5(8)6(3-10)9-2-4/h4-6H,2H2,1,3H3;3-4,9,14H,1H2,2H3;2-5H,1H3;1-4H,(H,13,14);1-3H
InChIKeyFJGWEBCYXVESNI-UHFFFAOYSA-N
MW1172.34 g/mol
LogP13.55
Rot. Bonds9

About 6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3,5-dichloro-2-pyridinyl)-2-methylidenebutanoate

6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3,5-dichloro-2-pyridinyl)-2-methylidenebutanoate (PubChem CID 164980187) has the molecular formula C46H35Cl10N5O10 and a molecular weight of 1172.34 g/mol. Its IUPAC name is 6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3,5-dichloro-2-pyridinyl)-2-methylidenebutanoate.

Molecular Properties

Compound Name6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3,5-dichloro-2-pyridinyl)-2-methylidenebutanoate
PubChem CID164980187
Molecular FormulaC46H35Cl10N5O10
Molecular Weight1172.34 g/mol
Exact Mass1166.93
IUPAC Name6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3,5-dichloro-2-pyridinyl)-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)c1ncc(Cl)cc1Cl.C=C(C(=O)OC)C(O)c1ncc(Cl)cc1Cl.COC(=O)c1cc2c(Cl)cc(Cl)cn2c1.O=C(O)c1cc2c(Cl)cc(Cl)cn2c1.O=Cc1ncc(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2NO2.C10H9Cl2NO3.C10H7Cl2NO2.C9H5Cl2NO2.C6H3Cl2NO/c1-6(7(2)11(15)16-3)10-9(13)4-8(12)5-14-10;1-5(10(15)16-2)9(14)8-7(12)3-6(11)4-13-8;1-15-10(14)6-2-9-8(12)3-7(11)5-13(9)4-6;10-6-2-7(11)8-1-5(9(13)14)3-12(8)4-6;7-4-1-5(8)6(3-10)9-2-4/h4-6H,2H2,1,3H3;3-4,9,14H,1H2,2H3;2-5H,1H3;1-4H,(H,13,14);1-3H
InChIKeyFJGWEBCYXVESNI-UHFFFAOYSA-N
XLogP13.55
TPSA200.99 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.34
LogP ≤ 513.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3,5-dichloro-2-pyridinyl)-2-methylidenebutanoate with MolForge

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Related Compounds

Methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;methyl 2-methylidene-3-(3-methyl-2-pyridinyl)butanoate;3-methylpyridine-2-carbaldehyde;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid
CID 164994791
Methyl 2-[acetyloxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 2-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid;3-(trifluoromethyl)pyridine-2-carbaldehyde
CID 165076102
Bis(carbon dioxide);methyl 5-(trifluoromethyl)indolizine-2-carboxylate;methyl 6-(trifluoromethyl)pyridine-2-carboxylate;2-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;[2-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] acetate;5-(trifluoromethyl)indolizine-2-carboxylic acid;6-(trifluoromethyl)pyridine-2-carbaldehyde;6-(trifluoromethyl)pyridine-2-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanol
CID 165078628
Ethyl 7-[[2-(7-chloro-2-ethoxycarbonylindolizin-3-yl)-4-pyridinyl]methyl]-3-pyridin-2-ylindolizine-2-carboxylate
CID 144980073
CID 159689794
CID 159689794
tert-butyl 3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;tert-butyl 5H-cyclopenta[c]pyridine-3-carboxylate;tert-butyl 1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylic acid;hydrochloride
CID 159987035
CID 159993921
CID 159993921
5-Chloro-3-morpholin-4-ylpyridine-2-carbaldehyde;bis(1-(5-chloro-3-morpholin-4-yl-2-pyridinyl)ethanone);(5-chloro-3-morpholin-4-yl-2-pyridinyl)methanol;3,5-dichloropyridine-2-carboxylic acid;1-(3,5-dichloro-2-pyridinyl)ethanone;diethyl 2-[(5-chloro-3-morpholin-4-yl-2-pyridinyl)methylidene]propanedioate
CID 160072405
Methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;8-methylindolizine-2-carboxylic acid;methyl 8-methylindolizine-2-carboxylate;3-methylpyridine-2-carbaldehyde
CID 164948572
Methyl 2-[hydroxy-(6-methyl-2-pyridinyl)methyl]prop-2-enoate;5-methylindolizine-2-carboxylic acid;methyl 5-methylindolizine-2-carboxylate;6-methylpyridine-2-carbaldehyde
CID 164948712
8-Fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]prop-2-enoate
CID 164957771
Bis(carbon dioxide);5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;1-(6-chloro-2-pyridinyl)-2-methylprop-2-en-1-ol;[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate;methyl 5-chloroindolizine-2-carboxylate
CID 164964638

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3,5-dichloro-2-pyridinyl)-2-methylidenebutanoate?
The IUPAC name of 6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3,5-dichloro-2-pyridinyl)-2-methylidenebutanoate (CID 164980187) is 6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3,5-dichloro-2-pyridinyl)-2-methylidenebutanoate.
What is the SMILES notation for 6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3,5-dichloro-2-pyridinyl)-2-methylidenebutanoate?
The canonical SMILES for 6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3,5-dichloro-2-pyridinyl)-2-methylidenebutanoate is C=C(C(=O)OC)C(C)c1ncc(Cl)cc1Cl.C=C(C(=O)OC)C(O)c1ncc(Cl)cc1Cl.COC(=O)c1cc2c(Cl)cc(Cl)cn2c1.O=C(O)c1cc2c(Cl)cc(Cl)cn2c1.O=Cc1ncc(Cl)cc1Cl.
What is the InChIKey of 6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3,5-dichloro-2-pyridinyl)-2-methylidenebutanoate?
The InChIKey is FJGWEBCYXVESNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO2.C10H9Cl2NO3.C10H7Cl2NO2.C9H5Cl2NO2.C6H3Cl2NO/c1-6(7(2)11(15)16-3)10-9(13)4-8(12)5-14-10;1-5(10(15)16-2)9(14)8-7(12)3-6(11)4-13-8;1-15-10(14)6-2-9-8(12)3-7(11)5-13(9)4-6;10-6-2-7(11)8-1-5(9(13)14)3-12(8)4-6;7-4-1-5(8)6(3-10)9-2-4/h4-6H,2H2,1,3H3;3-4,9,14H,1H2,2H3;2-5H,1H3;1-4H,(H,13,14);1-3H.
What are the key properties of 6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3,5-dichloro-2-pyridinyl)-2-methylidenebutanoate?
6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3,5-dichloro-2-pyridinyl)-2-methylidenebutanoate has a molecular weight of 1172.34 g/mol, XLogP of 13.55, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3,5-dichloro-2-pyridinyl)-2-methylidenebutanoate is sourced from PubChem (CID 164980187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).