ethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate

C20H19NO3 — CID 132558109

IUPACethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1cn(C)c2ccccc12)c1ccccc1
InChIInChI=1S/C20H19NO3/c1-3-24-20(23)18(14-9-5-4-6-10-14)19(22)16-13-21(2)17-12-8-7-11-15(16)17/h4-13,18H,3H2,1-2H3
InChIKeyFQVOMXUPPIGXCH-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.71
Rot. Bonds5

About ethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate

ethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate (PubChem CID 132558109) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is ethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate
PubChem CID132558109
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Nameethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1cn(C)c2ccccc12)c1ccccc1
InChIInChI=1S/C20H19NO3/c1-3-24-20(23)18(14-9-5-4-6-10-14)19(22)16-13-21(2)17-12-8-7-11-15(16)17/h4-13,18H,3H2,1-2H3
InChIKeyFQVOMXUPPIGXCH-UHFFFAOYSA-N
XLogP3.71
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate 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

ethyl 3,3-bis(1-methylindol-3-yl)propanoate
CID 11566677
ethyl 3,3-bis(1-methylindol-3-yl)prop-2-enoate
CID 102424290
[(1R)-2-amino-2-oxo-1-phenylethyl] 1-methylindole-3-carboxylate
CID 41471077
2-amino-3-(1-methylindol-3-yl)-3-oxopropanamide
CID 18385421
2-(methylamino)-1-(1-methylindol-3-yl)butan-1-one
CID 82288926
triethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate
CID 11696471
2-[benzyl(methyl)amino]-1-(1-methylindol-3-yl)-2-phenylethanone
CID 174330316
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
acetic acid;2-(1-methylindol-3-yl)-2-phenylethanamine
CID 75539416
hexyl 1-methylindole-3-carboxylate
CID 135057842
ethyl 3-oxo-2-phenylpentanoate
CID 57306037
ethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride
CID 171226492

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate?
The IUPAC name of ethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate (CID 132558109) is ethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate.
What is the SMILES notation for ethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate?
The canonical SMILES for ethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate is CCOC(=O)C(C(=O)c1cn(C)c2ccccc12)c1ccccc1.
What is the InChIKey of ethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate?
The InChIKey is FQVOMXUPPIGXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-3-24-20(23)18(14-9-5-4-6-10-14)19(22)16-13-21(2)17-12-8-7-11-15(16)17/h4-13,18H,3H2,1-2H3.
What are the key properties of ethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate?
ethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate has a molecular weight of 321.38 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methylindol-3-yl)-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 132558109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).