8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate

C47H40Cl5N5O12 — CID 165068674

IUPAC8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ncccc1Cl.C=C(C(=O)OC)C(OC(C)=O)c1ncccc1Cl.COC(=O)c1cc2c(Cl)cccn2c1.O=C(O)c1cc2c(Cl)cccn2c1.O=Cc1ncccc1Cl
InChIInChI=1S/C12H12ClNO4.C10H10ClNO3.C10H8ClNO2.C9H6ClNO2.C6H4ClNO/c1-7(12(16)17-3)11(18-8(2)15)10-9(13)5-4-6-14-10;1-6(10(14)15-2)9(13)8-7(11)4-3-5-12-8;1-14-10(13)7-5-9-8(11)3-2-4-12(9)6-7;10-7-2-1-3-11-5-6(9(12)13)4-8(7)11;7-5-2-1-3-8-6(5)4-9/h4-6,11H,1H2,2-3H3;3-5,9,13H,1H2,2H3;2-6H,1H3;1-5H,(H,12,13);1-4H
InChIKeySJSNLGKFNCHJBW-UHFFFAOYSA-N
MW1044.12 g/mol
LogP9.78
Rot. Bonds10

About 8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate

8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate (PubChem CID 165068674) has the molecular formula C47H40Cl5N5O12 and a molecular weight of 1044.12 g/mol. Its IUPAC name is 8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Name8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate
PubChem CID165068674
Molecular FormulaC47H40Cl5N5O12
Molecular Weight1044.12 g/mol
Exact Mass1041.11
IUPAC Name8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ncccc1Cl.C=C(C(=O)OC)C(OC(C)=O)c1ncccc1Cl.COC(=O)c1cc2c(Cl)cccn2c1.O=C(O)c1cc2c(Cl)cccn2c1.O=Cc1ncccc1Cl
InChIInChI=1S/C12H12ClNO4.C10H10ClNO3.C10H8ClNO2.C9H6ClNO2.C6H4ClNO/c1-7(12(16)17-3)11(18-8(2)15)10-9(13)5-4-6-14-10;1-6(10(14)15-2)9(13)8-7(11)4-3-5-12-8;1-14-10(13)7-5-9-8(11)3-2-4-12(9)6-7;10-7-2-1-3-11-5-6(9(12)13)4-8(7)11;7-5-2-1-3-8-6(5)4-9/h4-6,11H,1H2,2-3H3;3-5,9,13H,1H2,2H3;2-6H,1H3;1-5H,(H,12,13);1-4H
InChIKeySJSNLGKFNCHJBW-UHFFFAOYSA-N
XLogP9.78
TPSA227.29 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.12
LogP ≤ 59.78
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of 8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate (CID 165068674) is 8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for 8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for 8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1ncccc1Cl.C=C(C(=O)OC)C(OC(C)=O)c1ncccc1Cl.COC(=O)c1cc2c(Cl)cccn2c1.O=C(O)c1cc2c(Cl)cccn2c1.O=Cc1ncccc1Cl.
What is the InChIKey of 8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is SJSNLGKFNCHJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4.C10H10ClNO3.C10H8ClNO2.C9H6ClNO2.C6H4ClNO/c1-7(12(16)17-3)11(18-8(2)15)10-9(13)5-4-6-14-10;1-6(10(14)15-2)9(13)8-7(11)4-3-5-12-8;1-14-10(13)7-5-9-8(11)3-2-4-12(9)6-7;10-7-2-1-3-11-5-6(9(12)13)4-8(7)11;7-5-2-1-3-8-6(5)4-9/h4-6,11H,1H2,2-3H3;3-5,9,13H,1H2,2H3;2-6H,1H3;1-5H,(H,12,13);1-4H.
What are the key properties of 8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate?
8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 1044.12 g/mol, XLogP of 9.78, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(3-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 165068674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).