ethyl 3-(3,3-dimethyl-2H-indol-1-yl)-3-oxopropanoate

C15H19NO3 — CID 11065222

IUPACethyl 3-(3,3-dimethyl-2H-indol-1-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CC(C)(C)c2ccccc21
InChIInChI=1S/C15H19NO3/c1-4-19-14(18)9-13(17)16-10-15(2,3)11-7-5-6-8-12(11)16/h5-8H,4,9-10H2,1-3H3
InChIKeyBUTOEJHLQCBCTH-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.26
Rot. Bonds3

About ethyl 3-(3,3-dimethyl-2H-indol-1-yl)-3-oxopropanoate

ethyl 3-(3,3-dimethyl-2H-indol-1-yl)-3-oxopropanoate (PubChem CID 11065222) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl 3-(3,3-dimethyl-2H-indol-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3,3-dimethyl-2H-indol-1-yl)-3-oxopropanoate
PubChem CID11065222
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nameethyl 3-(3,3-dimethyl-2H-indol-1-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CC(C)(C)c2ccccc21
InChIInChI=1S/C15H19NO3/c1-4-19-14(18)9-13(17)16-10-15(2,3)11-7-5-6-8-12(11)16/h5-8H,4,9-10H2,1-3H3
InChIKeyBUTOEJHLQCBCTH-UHFFFAOYSA-N
XLogP2.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-1-ylethyl 3,3-dimethyl-2H-indole-1-carboxylate
CID 70083708
1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)propan-1-one;ethane
CID 142121679
ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate
CID 89207064
1-[3-(3,3-dimethyl-2H-indol-1-yl)-3-oxopropyl]quinazoline-2,4-dione
CID 166217790
1-spiro[2H-indole-3,1'-cyclopentane]-1-ylbutan-1-one
CID 110750758
tert-butyl 4-[2-(3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 90232017
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886
ethyl 1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
CID 143140741
2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone
CID 82480521
ethyl 3-[5-(methoxymethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropanoate
CID 20820175
ethyl 1-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-8-carboxylate;hydrochloride
CID 157064125

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,3-dimethyl-2H-indol-1-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(3,3-dimethyl-2H-indol-1-yl)-3-oxopropanoate (CID 11065222) is ethyl 3-(3,3-dimethyl-2H-indol-1-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(3,3-dimethyl-2H-indol-1-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(3,3-dimethyl-2H-indol-1-yl)-3-oxopropanoate is CCOC(=O)CC(=O)N1CC(C)(C)c2ccccc21.
What is the InChIKey of ethyl 3-(3,3-dimethyl-2H-indol-1-yl)-3-oxopropanoate?
The InChIKey is BUTOEJHLQCBCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-19-14(18)9-13(17)16-10-15(2,3)11-7-5-6-8-12(11)16/h5-8H,4,9-10H2,1-3H3.
What are the key properties of ethyl 3-(3,3-dimethyl-2H-indol-1-yl)-3-oxopropanoate?
ethyl 3-(3,3-dimethyl-2H-indol-1-yl)-3-oxopropanoate has a molecular weight of 261.32 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,3-dimethyl-2H-indol-1-yl)-3-oxopropanoate is sourced from PubChem (CID 11065222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).