methyl 2-(1-ethyl-2-oxo-3H-indol-3-yl)-2-formylpenta-3,4-dienoate

C17H17NO4 — CID 135012209

IUPACmethyl 2-(1-ethyl-2-oxo-3H-indol-3-yl)-2-formylpenta-3,4-dienoate
SMILESC=C=CC(C=O)(C(=O)OC)C1C(=O)N(CC)c2ccccc21
InChIInChI=1S/C17H17NO4/c1-4-10-17(11-19,16(21)22-3)14-12-8-6-7-9-13(12)18(5-2)15(14)20/h6-11,14H,1,5H2,2-3H3
InChIKeyMFLAFDHIYNIARF-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.84
Rot. Bonds5

About methyl 2-(1-ethyl-2-oxo-3H-indol-3-yl)-2-formylpenta-3,4-dienoate

methyl 2-(1-ethyl-2-oxo-3H-indol-3-yl)-2-formylpenta-3,4-dienoate (PubChem CID 135012209) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 2-(1-ethyl-2-oxo-3H-indol-3-yl)-2-formylpenta-3,4-dienoate.

Molecular Properties

Compound Namemethyl 2-(1-ethyl-2-oxo-3H-indol-3-yl)-2-formylpenta-3,4-dienoate
PubChem CID135012209
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl 2-(1-ethyl-2-oxo-3H-indol-3-yl)-2-formylpenta-3,4-dienoate
SMILESC=C=CC(C=O)(C(=O)OC)C1C(=O)N(CC)c2ccccc21
InChIInChI=1S/C17H17NO4/c1-4-10-17(11-19,16(21)22-3)14-12-8-6-7-9-13(12)18(5-2)15(14)20/h6-11,14H,1,5H2,2-3H3
InChIKeyMFLAFDHIYNIARF-UHFFFAOYSA-N
XLogP1.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxo-3-indolinecarboxylate
CID 23723129
1H-Indole-3-acetic acid, 2,3-dihydro-2-oxo-, methyl ester
CID 11287197
2-{1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indol-3-yl}acetic acid
CID 18545815
(1-Methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
CID 3159608
Ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate
CID 4608942
2-(1-Dodecyl-2-oxoindolin-3-yl)acetic acid
CID 44577009
diethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate
CID 122193086
ethyl (1S,2S,3S,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127048745
ethyl (1S,2R,3R,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127048747
ethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127050611
ethyl (1S,2R,3R,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127050948
tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate
CID 134153485

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-ethyl-2-oxo-3H-indol-3-yl)-2-formylpenta-3,4-dienoate?
The IUPAC name of methyl 2-(1-ethyl-2-oxo-3H-indol-3-yl)-2-formylpenta-3,4-dienoate (CID 135012209) is methyl 2-(1-ethyl-2-oxo-3H-indol-3-yl)-2-formylpenta-3,4-dienoate.
What is the SMILES notation for methyl 2-(1-ethyl-2-oxo-3H-indol-3-yl)-2-formylpenta-3,4-dienoate?
The canonical SMILES for methyl 2-(1-ethyl-2-oxo-3H-indol-3-yl)-2-formylpenta-3,4-dienoate is C=C=CC(C=O)(C(=O)OC)C1C(=O)N(CC)c2ccccc21.
What is the InChIKey of methyl 2-(1-ethyl-2-oxo-3H-indol-3-yl)-2-formylpenta-3,4-dienoate?
The InChIKey is MFLAFDHIYNIARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-4-10-17(11-19,16(21)22-3)14-12-8-6-7-9-13(12)18(5-2)15(14)20/h6-11,14H,1,5H2,2-3H3.
What are the key properties of methyl 2-(1-ethyl-2-oxo-3H-indol-3-yl)-2-formylpenta-3,4-dienoate?
methyl 2-(1-ethyl-2-oxo-3H-indol-3-yl)-2-formylpenta-3,4-dienoate has a molecular weight of 299.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-ethyl-2-oxo-3H-indol-3-yl)-2-formylpenta-3,4-dienoate is sourced from PubChem (CID 135012209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).