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

C47H35Cl10N5O12 — CID 165070967

IUPAC6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ncc(Cl)cc1Cl.C=C(C(=O)OC)C(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/C12H11Cl2NO4.C10H9Cl2NO3.C10H7Cl2NO2.C9H5Cl2NO2.C6H3Cl2NO/c1-6(12(17)18-3)11(19-7(2)16)10-9(14)4-8(13)5-15-10;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/h4-5,11H,1H2,2-3H3;3-4,9,14H,1H2,2H3;2-5H,1H3;1-4H,(H,13,14);1-3H
InChIKeySTBLMGJJVREOLE-UHFFFAOYSA-N
MW1216.35 g/mol
LogP13.05
Rot. Bonds10

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

6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate (PubChem CID 165070967) has the molecular formula C47H35Cl10N5O12 and a molecular weight of 1216.35 g/mol. Its IUPAC name is 6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Name6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate
PubChem CID165070967
Molecular FormulaC47H35Cl10N5O12
Molecular Weight1216.35 g/mol
Exact Mass1210.92
IUPAC Name6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ncc(Cl)cc1Cl.C=C(C(=O)OC)C(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/C12H11Cl2NO4.C10H9Cl2NO3.C10H7Cl2NO2.C9H5Cl2NO2.C6H3Cl2NO/c1-6(12(17)18-3)11(19-7(2)16)10-9(14)4-8(13)5-15-10;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/h4-5,11H,1H2,2-3H3;3-4,9,14H,1H2,2H3;2-5H,1H3;1-4H,(H,13,14);1-3H
InChIKeySTBLMGJJVREOLE-UHFFFAOYSA-N
XLogP13.05
TPSA227.29 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.35
LogP ≤ 513.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of 6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate (CID 165070967) is 6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for 6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for 6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1ncc(Cl)cc1Cl.C=C(C(=O)OC)C(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 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is STBLMGJJVREOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO4.C10H9Cl2NO3.C10H7Cl2NO2.C9H5Cl2NO2.C6H3Cl2NO/c1-6(12(17)18-3)11(19-7(2)16)10-9(14)4-8(13)5-15-10;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/h4-5,11H,1H2,2-3H3;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 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate?
6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 1216.35 g/mol, XLogP of 13.05, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3,5-dichloro-2-pyridinyl)methyl]prop-2-enoate;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 165070967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).