methyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate

C15H16N2O3 — CID 170877439

IUPACmethyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(/C=C/C(N)=O)c2ccccc21
InChIInChI=1S/C15H16N2O3/c1-10-11(7-8-14(16)18)12-5-3-4-6-13(12)17(10)9-15(19)20-2/h3-8H,9H2,1-2H3,(H2,16,18)/b8-7+
InChIKeyDSZOWBQCGDWFHX-BQYQJAHWSA-N
MW272.30 g/mol
LogP1.62
Rot. Bonds4

About methyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate

methyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate (PubChem CID 170877439) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate
PubChem CID170877439
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Namemethyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate
SMILESCOC(=O)Cn1c(C)c(/C=C/C(N)=O)c2ccccc21
InChIInChI=1S/C15H16N2O3/c1-10-11(7-8-14(16)18)12-5-3-4-6-13(12)17(10)9-15(19)20-2/h3-8H,9H2,1-2H3,(H2,16,18)/b8-7+
InChIKeyDSZOWBQCGDWFHX-BQYQJAHWSA-N
XLogP1.62
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate with MolForge

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Related Compounds

methyl 2-carbazol-9-ylacetate
CID 3745219
methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate
CID 57270880
methyl 2-(4-methyl-2-oxoquinolin-1-yl)acetate
CID 39767914
methyl 2-[3-(2-methoxy-2-oxoethyl)-2,4-dioxoquinazolin-1-yl]acetate
CID 1265260
methyl 2-(4-tert-butyl-2-oxoquinazolin-1-yl)acetate
CID 22973079
2-(3-formyl-2-methylindol-1-yl)acetate
CID 5175467
ethyl 2-[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 133169000
ethyl 2-[3-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 92658314
methyl 2-[2-(3-amino-3-oxoprop-1-enyl)phenyl]acetate
CID 169482244
3-(10-chloroanthracen-9-yl)prop-2-enamide
CID 169482808
ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]acetate
CID 1134859
ethyl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 29148713

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate (CID 170877439) is methyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate is COC(=O)Cn1c(C)c(/C=C/C(N)=O)c2ccccc21.
What is the InChIKey of methyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate?
The InChIKey is DSZOWBQCGDWFHX-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10-11(7-8-14(16)18)12-5-3-4-6-13(12)17(10)9-15(19)20-2/h3-8H,9H2,1-2H3,(H2,16,18)/b8-7+.
What are the key properties of methyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate?
methyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate has a molecular weight of 272.30 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(E)-3-amino-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate is sourced from PubChem (CID 170877439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).