3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile

C23H20N4O2 — CID 2833762

IUPAC3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
SMILESCCOc1ccc(C2C(C(=O)C3CC3)N3C=C(C#N)C=CC3C2(C#N)C#N)cc1
InChIInChI=1S/C23H20N4O2/c1-2-29-18-8-6-16(7-9-18)20-21(22(28)17-4-5-17)27-12-15(11-24)3-10-19(27)23(20,13-25)14-26/h3,6-10,12,17,19-21H,2,4-5H2,1H3
InChIKeyPTLNYAIIUWITKU-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.21
Rot. Bonds5

About 3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile

3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile (PubChem CID 2833762) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile.

Molecular Properties

Compound Name3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
PubChem CID2833762
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
SMILESCCOc1ccc(C2C(C(=O)C3CC3)N3C=C(C#N)C=CC3C2(C#N)C#N)cc1
InChIInChI=1S/C23H20N4O2/c1-2-29-18-8-6-16(7-9-18)20-21(22(28)17-4-5-17)27-12-15(11-24)3-10-19(27)23(20,13-25)14-26/h3,6-10,12,17,19-21H,2,4-5H2,1H3
InChIKeyPTLNYAIIUWITKU-UHFFFAOYSA-N
XLogP3.21
TPSA100.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
CID 11898384
(2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
CID 7039632
(1S,2S,3aS)-1-benzoyl-2-(4-ethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6982479
(1S,2S,3aR)-7-chloro-2-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 46501664
ethyl 6-acetyl-2-(4-butoxyphenyl)-3-carbamoyl-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 5230890
(2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile
CID 6596072
ethyl (1S,2S,3S,8aR)-1,3-dicarbamoyl-6-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 11895579
dimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate
CID 98151236
(1S,2R,3aR)-2-(1,3-benzodioxol-5-yl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7230952
(2S,3R,8aR)-2-(4-bromophenyl)-3-(2,2-dimethylpropanoyl)-1',3'-dioxospiro[3,8a-dihydro-2H-indolizine-1,2'-indene]-6-carbonitrile
CID 51439920
dimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate
CID 98151217
1-(4-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3870214

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile?
The IUPAC name of 3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile (CID 2833762) is 3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile.
What is the SMILES notation for 3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile?
The canonical SMILES for 3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile is CCOc1ccc(C2C(C(=O)C3CC3)N3C=C(C#N)C=CC3C2(C#N)C#N)cc1.
What is the InChIKey of 3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile?
The InChIKey is PTLNYAIIUWITKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-2-29-18-8-6-16(7-9-18)20-21(22(28)17-4-5-17)27-12-15(11-24)3-10-19(27)23(20,13-25)14-26/h3,6-10,12,17,19-21H,2,4-5H2,1H3.
What are the key properties of 3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile?
3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile has a molecular weight of 384.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile is sourced from PubChem (CID 2833762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).