methyl 3-[1-(2-aminophenyl)-8-ethenyl-8a-hydroxy-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate

C20H24N2O4 — CID 102106872

IUPACmethyl 3-[1-(2-aminophenyl)-8-ethenyl-8a-hydroxy-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate
SMILESC=CC1(CCC(=O)OC)CCCN2C(=O)C=C(c3ccccc3N)C21O
InChIInChI=1S/C20H24N2O4/c1-3-19(11-9-18(24)26-2)10-6-12-22-17(23)13-15(20(19,22)25)14-7-4-5-8-16(14)21/h3-5,7-8,13,25H,1,6,9-12,21H2,2H3
InChIKeyRCNBDKYNEHUJIZ-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.10
Rot. Bonds5

About methyl 3-[1-(2-aminophenyl)-8-ethenyl-8a-hydroxy-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate

methyl 3-[1-(2-aminophenyl)-8-ethenyl-8a-hydroxy-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate (PubChem CID 102106872) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl 3-[1-(2-aminophenyl)-8-ethenyl-8a-hydroxy-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-aminophenyl)-8-ethenyl-8a-hydroxy-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate
PubChem CID102106872
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namemethyl 3-[1-(2-aminophenyl)-8-ethenyl-8a-hydroxy-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate
SMILESC=CC1(CCC(=O)OC)CCCN2C(=O)C=C(c3ccccc3N)C21O
InChIInChI=1S/C20H24N2O4/c1-3-19(11-9-18(24)26-2)10-6-12-22-17(23)13-15(20(19,22)25)14-7-4-5-8-16(14)21/h3-5,7-8,13,25H,1,6,9-12,21H2,2H3
InChIKeyRCNBDKYNEHUJIZ-UHFFFAOYSA-N
XLogP2.10
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[1-(2-aminophenyl)-8-ethenyl-8a-hydroxy-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate 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

methyl 3-[(3R)-1-methyl-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate
CID 155131372
methyl 3-[(3R)-1-bromo-2-oxo-3-prop-2-enylpiperidin-3-yl]propanoate
CID 129141788
methyl 3-[(8R)-8-ethyl-2,8a-dimethoxy-1-(2-nitrophenyl)-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate
CID 132937142
methyl 3-(8-ethyl-3-formyl-6,7-dihydro-5H-indolizin-8-yl)propanoate
CID 11032716
methyl 2-[(2R)-2-methyl-1-(6-oxo-1H-pyridin-2-yl)pyrrolidin-2-yl]acetate
CID 168942219
methyl 4-[(3S)-1-benzoyl-3-prop-2-enylpiperidin-3-yl]butanoate
CID 146608044
methyl 2-[(2R,8'S,8'aS)-8'-ethyl-3-oxospiro[1H-indole-2,1'-2,3,5,6,7,8a-hexahydroindolizine]-8'-yl]acetate
CID 153284539
9H-fluoren-9-ylmethyl (3S)-3-methyl-3-prop-2-enylpiperidine-1-carboxylate
CID 89369729
benzyl 2-but-3-enyl-2-(4-methoxy-2-methylidene-4-oxobutyl)pyrrolidine-1-carboxylate
CID 11588792
3-(1,3-dioxoisoindol-2-yl)-N-methoxypropanamide
CID 51074410
dimethyl 2-(2-aminoanilino)pentanedioate
CID 10061442
prop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate
CID 154955626

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-aminophenyl)-8-ethenyl-8a-hydroxy-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate?
The IUPAC name of methyl 3-[1-(2-aminophenyl)-8-ethenyl-8a-hydroxy-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate (CID 102106872) is methyl 3-[1-(2-aminophenyl)-8-ethenyl-8a-hydroxy-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate.
What is the SMILES notation for methyl 3-[1-(2-aminophenyl)-8-ethenyl-8a-hydroxy-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate?
The canonical SMILES for methyl 3-[1-(2-aminophenyl)-8-ethenyl-8a-hydroxy-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate is C=CC1(CCC(=O)OC)CCCN2C(=O)C=C(c3ccccc3N)C21O.
What is the InChIKey of methyl 3-[1-(2-aminophenyl)-8-ethenyl-8a-hydroxy-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate?
The InChIKey is RCNBDKYNEHUJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-3-19(11-9-18(24)26-2)10-6-12-22-17(23)13-15(20(19,22)25)14-7-4-5-8-16(14)21/h3-5,7-8,13,25H,1,6,9-12,21H2,2H3.
What are the key properties of methyl 3-[1-(2-aminophenyl)-8-ethenyl-8a-hydroxy-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate?
methyl 3-[1-(2-aminophenyl)-8-ethenyl-8a-hydroxy-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate has a molecular weight of 356.42 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-aminophenyl)-8-ethenyl-8a-hydroxy-3-oxo-6,7-dihydro-5H-indolizin-8-yl]propanoate is sourced from PubChem (CID 102106872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).