ethyl 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate

C21H18ClNO4 — CID 127043331

IUPACethyl 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)/C=C/c2ccc(Cl)cc2)n2ccc(OC)cc12
InChIInChI=1S/C21H18ClNO4/c1-3-27-21(25)17-13-19(23-11-10-16(26-2)12-18(17)23)20(24)9-6-14-4-7-15(22)8-5-14/h4-13H,3H2,1-2H3/b9-6+
InChIKeyCBTOXPPXHWCWGI-RMKNXTFCSA-N
MW383.83 g/mol
LogP4.67
Rot. Bonds6

About ethyl 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate

ethyl 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate (PubChem CID 127043331) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is ethyl 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate
PubChem CID127043331
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Nameethyl 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)/C=C/c2ccc(Cl)cc2)n2ccc(OC)cc12
InChIInChI=1S/C21H18ClNO4/c1-3-27-21(25)17-13-19(23-11-10-16(26-2)12-18(17)23)20(24)9-6-14-4-7-15(22)8-5-14/h4-13H,3H2,1-2H3/b9-6+
InChIKeyCBTOXPPXHWCWGI-RMKNXTFCSA-N
XLogP4.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate?
The IUPAC name of ethyl 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate (CID 127043331) is ethyl 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate?
The canonical SMILES for ethyl 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate is CCOC(=O)c1cc(C(=O)/C=C/c2ccc(Cl)cc2)n2ccc(OC)cc12.
What is the InChIKey of ethyl 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate?
The InChIKey is CBTOXPPXHWCWGI-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H18ClNO4/c1-3-27-21(25)17-13-19(23-11-10-16(26-2)12-18(17)23)20(24)9-6-14-4-7-15(22)8-5-14/h4-13H,3H2,1-2H3/b9-6+.
What are the key properties of ethyl 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate?
ethyl 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate has a molecular weight of 383.83 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate is sourced from PubChem (CID 127043331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).