ethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate

C23H23NO6 — CID 127043507

IUPACethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)n2ccccc12
InChIInChI=1S/C23H23NO6/c1-5-30-23(26)16-14-18(24-11-7-6-8-17(16)24)19(25)10-9-15-12-20(27-2)22(29-4)21(13-15)28-3/h6-14H,5H2,1-4H3/b10-9+
InChIKeyOALBIHPJWQTRLK-MDZDMXLPSA-N
MW409.44 g/mol
LogP4.04
Rot. Bonds8

About ethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate

ethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate (PubChem CID 127043507) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is ethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate
PubChem CID127043507
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Nameethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)n2ccccc12
InChIInChI=1S/C23H23NO6/c1-5-30-23(26)16-14-18(24-11-7-6-8-17(16)24)19(25)10-9-15-12-20(27-2)22(29-4)21(13-15)28-3/h6-14H,5H2,1-4H3/b10-9+
InChIKeyOALBIHPJWQTRLK-MDZDMXLPSA-N
XLogP4.04
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate
CID 127043147
ethyl 3-(18O)benzoylindolizine-1-carboxylate
CID 154722794
ethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate
CID 108761416
(E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 56657919
(E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 12701089
ethyl 3-ethylindolizine-1-carboxylate
CID 3747254
ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823187
ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4280668
1-(4-ethyl-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 68605132
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
ethyl 1-(2-hydroxybenzoyl)indolizine-3-carboxylate
CID 175101033
ethyl 2,4-dimethyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
CID 9447194

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate?
The IUPAC name of ethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate (CID 127043507) is ethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate?
The canonical SMILES for ethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate is CCOC(=O)c1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)n2ccccc12.
What is the InChIKey of ethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate?
The InChIKey is OALBIHPJWQTRLK-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H23NO6/c1-5-30-23(26)16-14-18(24-11-7-6-8-17(16)24)19(25)10-9-15-12-20(27-2)22(29-4)21(13-15)28-3/h6-14H,5H2,1-4H3/b10-9+.
What are the key properties of ethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate?
ethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate is sourced from PubChem (CID 127043507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).