ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate

C15H17NO4 — CID 63899069

IUPACethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1ccc2cc(OC)ccc21
InChIInChI=1S/C15H17NO4/c1-3-20-15(18)9-12(17)10-16-7-6-11-8-13(19-2)4-5-14(11)16/h4-8H,3,9-10H2,1-2H3
InChIKeyJBRJSUHXVLNORC-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.17
Rot. Bonds6

About ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate

ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate (PubChem CID 63899069) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate
PubChem CID63899069
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1ccc2cc(OC)ccc21
InChIInChI=1S/C15H17NO4/c1-3-20-15(18)9-12(17)10-16-7-6-11-8-13(19-2)4-5-14(11)16/h4-8H,3,9-10H2,1-2H3
InChIKeyJBRJSUHXVLNORC-UHFFFAOYSA-N
XLogP2.17
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate
CID 80649255
ethyl 4-[[2-(5-methoxyindol-1-yl)acetyl]amino]benzoate
CID 29127327
N-tert-butyl-2-(5-methoxyindol-1-yl)acetamide
CID 115582184
2-(5-methoxyindol-1-yl)-1-(2-methylphenyl)ethanone
CID 62025582
2-(5-methoxyindol-1-yl)-N-prop-2-ynylacetamide
CID 115582181
3-(5-methoxyindol-1-yl)propanamide
CID 116619447
ethyl 5-(6-methoxynaphthalen-2-yl)-3-oxopentanoate
CID 66687162
(2S)-2-[[2-(5-methoxyindol-1-yl)acetyl]amino]propanoic acid
CID 39377928
ethyl 4-(5-ethoxyindol-1-yl)-3-hydroxybutanoate
CID 82771296
2-(5-methoxyindol-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 29133435
2-(5-methoxyindol-1-yl)-N-pyridin-2-ylacetamide
CID 29137208
methyl 4-[[2-(5-methoxyindol-1-yl)acetyl]amino]benzoate
CID 29135985

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate (CID 63899069) is ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate is CCOC(=O)CC(=O)Cn1ccc2cc(OC)ccc21.
What is the InChIKey of ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate?
The InChIKey is JBRJSUHXVLNORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-20-15(18)9-12(17)10-16-7-6-11-8-13(19-2)4-5-14(11)16/h4-8H,3,9-10H2,1-2H3.
What are the key properties of ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate?
ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate has a molecular weight of 275.30 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate is sourced from PubChem (CID 63899069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).