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

C22H18N2O4 — CID 127043146

IUPACethyl 3-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)/C=C/c2ccc(C#N)cc2)n2ccc(OC)cc12
InChIInChI=1S/C22H18N2O4/c1-3-28-22(26)18-13-20(24-11-10-17(27-2)12-19(18)24)21(25)9-8-15-4-6-16(14-23)7-5-15/h4-13H,3H2,1-2H3/b9-8+
InChIKeyHPTUKFFFFVGZIK-CMDGGOBGSA-N
MW374.40 g/mol
LogP3.89
Rot. Bonds6

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

ethyl 3-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate (PubChem CID 127043146) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is ethyl 3-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate
PubChem CID127043146
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Nameethyl 3-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)/C=C/c2ccc(C#N)cc2)n2ccc(OC)cc12
InChIInChI=1S/C22H18N2O4/c1-3-28-22(26)18-13-20(24-11-10-17(27-2)12-19(18)24)21(25)9-8-15-4-6-16(14-23)7-5-15/h4-13H,3H2,1-2H3/b9-8+
InChIKeyHPTUKFFFFVGZIK-CMDGGOBGSA-N
XLogP3.89
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Butoprozine
CID 71959
4-{5-[4-(Ethoxycarbonyl)phenoxy]pentanoyl}-2-formyl-1-methyl-1H-pyrrole
CID 3007743
Ethyl 3-acetyl-1-indolizinecarboxylate
CID 838368
3-(3,5-Dimethoxybenzoyl)-2-methylindolizine-1-carbonitrile
CID 2324063
Ethyl 7-methyl-3-(3,4,5-trimethoxybenzoyl)indolizine-1-carboxylate
CID 118723952
Ethyl 8-cyano-3-(3,4,5-trimethoxybenzoyl)indolizine-1-carboxylate
CID 118723959
ethyl 7-methoxy-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate
CID 127043156
ethyl 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate
CID 127043331
ethyl 3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate
CID 127045623
8-Methoxy-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylic acid
CID 145985132
3-[1-(3-Methoxybenzoyl)-2-methylindolizin-3-yl]propanenitrile
CID 2354321
Ethyl 2-(4-methoxyphenyl)indolizine-1-carboxylate
CID 2763434

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate?
The IUPAC name of ethyl 3-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate (CID 127043146) is ethyl 3-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate?
The canonical SMILES for ethyl 3-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate is CCOC(=O)c1cc(C(=O)/C=C/c2ccc(C#N)cc2)n2ccc(OC)cc12.
What is the InChIKey of ethyl 3-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate?
The InChIKey is HPTUKFFFFVGZIK-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-3-28-22(26)18-13-20(24-11-10-17(27-2)12-19(18)24)21(25)9-8-15-4-6-16(14-23)7-5-15/h4-13H,3H2,1-2H3/b9-8+.
What are the key properties of ethyl 3-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate?
ethyl 3-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate is sourced from PubChem (CID 127043146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).