7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(4-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate

C47H40Cl5N5O12 — CID 165074157

IUPAC7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(4-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1cc(Cl)ccn1.C=C(C(=O)OC)C(OC(C)=O)c1cc(Cl)ccn1.COC(=O)c1cc2cc(Cl)ccn2c1.O=C(O)c1cc2cc(Cl)ccn2c1.O=Cc1cc(Cl)ccn1
InChIInChI=1S/C12H12ClNO4.C10H10ClNO3.C10H8ClNO2.C9H6ClNO2.C6H4ClNO/c1-7(12(16)17-3)11(18-8(2)15)10-6-9(13)4-5-14-10;1-6(10(14)15-2)9(13)8-5-7(11)3-4-12-8;1-14-10(13)7-4-9-5-8(11)2-3-12(9)6-7;10-7-1-2-11-5-6(9(12)13)3-8(11)4-7;7-5-1-2-8-6(3-5)4-9/h4-6,11H,1H2,2-3H3;3-5,9,13H,1H2,2H3;2-6H,1H3;1-5H,(H,12,13);1-4H
InChIKeyUAGVUYVVBOPVQO-UHFFFAOYSA-N
MW1044.12 g/mol
LogP9.78
Rot. Bonds10

About 7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(4-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate

7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(4-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate (PubChem CID 165074157) has the molecular formula C47H40Cl5N5O12 and a molecular weight of 1044.12 g/mol. Its IUPAC name is 7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(4-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Name7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(4-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate
PubChem CID165074157
Molecular FormulaC47H40Cl5N5O12
Molecular Weight1044.12 g/mol
Exact Mass1041.11
IUPAC Name7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(4-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1cc(Cl)ccn1.C=C(C(=O)OC)C(OC(C)=O)c1cc(Cl)ccn1.COC(=O)c1cc2cc(Cl)ccn2c1.O=C(O)c1cc2cc(Cl)ccn2c1.O=Cc1cc(Cl)ccn1
InChIInChI=1S/C12H12ClNO4.C10H10ClNO3.C10H8ClNO2.C9H6ClNO2.C6H4ClNO/c1-7(12(16)17-3)11(18-8(2)15)10-6-9(13)4-5-14-10;1-6(10(14)15-2)9(13)8-5-7(11)3-4-12-8;1-14-10(13)7-4-9-5-8(11)2-3-12(9)6-7;10-7-1-2-11-5-6(9(12)13)3-8(11)4-7;7-5-1-2-8-6(3-5)4-9/h4-6,11H,1H2,2-3H3;3-5,9,13H,1H2,2H3;2-6H,1H3;1-5H,(H,12,13);1-4H
InChIKeyUAGVUYVVBOPVQO-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 7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(4-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of 7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(4-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate (CID 165074157) is 7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(4-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for 7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(4-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for 7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(4-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1cc(Cl)ccn1.C=C(C(=O)OC)C(OC(C)=O)c1cc(Cl)ccn1.COC(=O)c1cc2cc(Cl)ccn2c1.O=C(O)c1cc2cc(Cl)ccn2c1.O=Cc1cc(Cl)ccn1.
What is the InChIKey of 7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(4-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is UAGVUYVVBOPVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4.C10H10ClNO3.C10H8ClNO2.C9H6ClNO2.C6H4ClNO/c1-7(12(16)17-3)11(18-8(2)15)10-6-9(13)4-5-14-10;1-6(10(14)15-2)9(13)8-5-7(11)3-4-12-8;1-14-10(13)7-4-9-5-8(11)2-3-12(9)6-7;10-7-1-2-11-5-6(9(12)13)3-8(11)4-7;7-5-1-2-8-6(3-5)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 7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(4-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate?
7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(4-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-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 7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 2-[acetyloxy-(4-chloro-2-pyridinyl)methyl]prop-2-enoate;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 165074157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).