7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(4-chloro-2-pyridinyl)-2-methylidenebutanoate

C46H40Cl5N5O10 — CID 165002404

About 7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(4-chloro-2-pyridinyl)-2-methylidenebutanoate

7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(4-chloro-2-pyridinyl)-2-methylidenebutanoate (PubChem CID 165002404) has the molecular formula C46H40Cl5N5O10 and a molecular weight of 1000.12 g/mol. Its IUPAC name is 7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(4-chloro-2-pyridinyl)-2-methylidenebutanoate.

Molecular Properties

• Compound Name: 7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(4-chloro-2-pyridinyl)-2-methylidenebutanoate
• PubChem CID: 165002404
• Molecular Formula: C46H40Cl5N5O10
• Molecular Weight: 1000.12 g/mol
• Exact Mass: 997.12
• IUPAC Name: 7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(4-chloro-2-pyridinyl)-2-methylidenebutanoate
• SMILES: C=C(C(=O)OC)C(C)c1cc(Cl)ccn1.C=C(C(=O)OC)C(O)c1cc(Cl)ccn1.COC(=O)c1cc2cc(Cl)ccn2c1.O=C(O)c1cc2cc(Cl)ccn2c1.O=Cc1cc(Cl)ccn1
• InChI: InChI=1S/C11H12ClNO2.C10H10ClNO3.C10H8ClNO2.C9H6ClNO2.C6H4ClNO/c1-7(8(2)11(14)15-3)10-6-9(12)4-5-13-10;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/h4-7H,2H2,1,3H3;3-5,9,13H,1H2,2H3;2-6H,1H3;1-5H,(H,12,13);1-4H
• InChIKey: ILHWPFPYOMJRIS-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 200.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.12
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(4-chloro-2-pyridinyl)-2-methylidenebutanoate?

The IUPAC name of 7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(4-chloro-2-pyridinyl)-2-methylidenebutanoate (CID 165002404) is 7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(4-chloro-2-pyridinyl)-2-methylidenebutanoate.

What is the SMILES notation for 7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(4-chloro-2-pyridinyl)-2-methylidenebutanoate?

The canonical SMILES for 7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(4-chloro-2-pyridinyl)-2-methylidenebutanoate is C=C(C(=O)OC)C(C)c1cc(Cl)ccn1.C=C(C(=O)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 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(4-chloro-2-pyridinyl)-2-methylidenebutanoate?

The InChIKey is ILHWPFPYOMJRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2.C10H10ClNO3.C10H8ClNO2.C9H6ClNO2.C6H4ClNO/c1-7(8(2)11(14)15-3)10-6-9(12)4-5-13-10;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/h4-7H,2H2,1,3H3;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 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(4-chloro-2-pyridinyl)-2-methylidenebutanoate?

7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(4-chloro-2-pyridinyl)-2-methylidenebutanoate has a molecular weight of 1000.12 g/mol, XLogP of 10.28, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloroindolizine-2-carboxylic acid;4-chloropyridine-2-carbaldehyde;methyl 7-chloroindolizine-2-carboxylate;methyl 2-[(4-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(4-chloro-2-pyridinyl)-2-methylidenebutanoate is sourced from PubChem (CID 165002404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).