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

C46H40Cl5N5O10 — CID 165095135

IUPAC8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3-chloro-2-pyridinyl)-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)c1ncccc1Cl.C=C(C(=O)OC)C(O)c1ncccc1Cl.COC(=O)c1cc2c(Cl)cccn2c1.O=C(O)c1cc2c(Cl)cccn2c1.O=Cc1ncccc1Cl
InChIInChI=1S/C11H12ClNO2.C10H10ClNO3.C10H8ClNO2.C9H6ClNO2.C6H4ClNO/c1-7(8(2)11(14)15-3)10-9(12)5-4-6-13-10;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/h4-7H,2H2,1,3H3;3-5,9,13H,1H2,2H3;2-6H,1H3;1-5H,(H,12,13);1-4H
InChIKeyXJHWYEGOTKQUAM-UHFFFAOYSA-N
MW1000.12 g/mol
LogP10.28
Rot. Bonds9

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

8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3-chloro-2-pyridinyl)-2-methylidenebutanoate (PubChem CID 165095135) has the molecular formula C46H40Cl5N5O10 and a molecular weight of 1000.12 g/mol. Its IUPAC name is 8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3-chloro-2-pyridinyl)-2-methylidenebutanoate.

Molecular Properties

Compound Name8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3-chloro-2-pyridinyl)-2-methylidenebutanoate
PubChem CID165095135
Molecular FormulaC46H40Cl5N5O10
Molecular Weight1000.12 g/mol
Exact Mass997.12
IUPAC Name8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3-chloro-2-pyridinyl)-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)c1ncccc1Cl.C=C(C(=O)OC)C(O)c1ncccc1Cl.COC(=O)c1cc2c(Cl)cccn2c1.O=C(O)c1cc2c(Cl)cccn2c1.O=Cc1ncccc1Cl
InChIInChI=1S/C11H12ClNO2.C10H10ClNO3.C10H8ClNO2.C9H6ClNO2.C6H4ClNO/c1-7(8(2)11(14)15-3)10-9(12)5-4-6-13-10;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/h4-7H,2H2,1,3H3;3-5,9,13H,1H2,2H3;2-6H,1H3;1-5H,(H,12,13);1-4H
InChIKeyXJHWYEGOTKQUAM-UHFFFAOYSA-N
XLogP10.28
TPSA200.99 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.12
LogP ≤ 510.28
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3-chloro-2-pyridinyl)-2-methylidenebutanoate?
The IUPAC name of 8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3-chloro-2-pyridinyl)-2-methylidenebutanoate (CID 165095135) is 8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3-chloro-2-pyridinyl)-2-methylidenebutanoate.
What is the SMILES notation for 8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3-chloro-2-pyridinyl)-2-methylidenebutanoate?
The canonical SMILES for 8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3-chloro-2-pyridinyl)-2-methylidenebutanoate is C=C(C(=O)OC)C(C)c1ncccc1Cl.C=C(C(=O)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 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3-chloro-2-pyridinyl)-2-methylidenebutanoate?
The InChIKey is XJHWYEGOTKQUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2.C10H10ClNO3.C10H8ClNO2.C9H6ClNO2.C6H4ClNO/c1-7(8(2)11(14)15-3)10-9(12)5-4-6-13-10;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/h4-7H,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 8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3-chloro-2-pyridinyl)-2-methylidenebutanoate?
8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3-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 8-chloroindolizine-2-carboxylic acid;3-chloropyridine-2-carbaldehyde;methyl 8-chloroindolizine-2-carboxylate;methyl 2-[(3-chloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3-chloro-2-pyridinyl)-2-methylidenebutanoate is sourced from PubChem (CID 165095135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).