methyl 2-formyl-2-(1-methyl-2-oxo-3H-indol-3-yl)penta-3,4-dienoate

C16H15NO4 — CID 135012614

IUPACmethyl 2-formyl-2-(1-methyl-2-oxo-3H-indol-3-yl)penta-3,4-dienoate
SMILESC=C=CC(C=O)(C(=O)OC)C1C(=O)N(C)c2ccccc21
InChIInChI=1S/C16H15NO4/c1-4-9-16(10-18,15(20)21-3)13-11-7-5-6-8-12(11)17(2)14(13)19/h5-10,13H,1H2,2-3H3
InChIKeyBNEVFPCXIVWKLT-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.45
Rot. Bonds4

About methyl 2-formyl-2-(1-methyl-2-oxo-3H-indol-3-yl)penta-3,4-dienoate

methyl 2-formyl-2-(1-methyl-2-oxo-3H-indol-3-yl)penta-3,4-dienoate (PubChem CID 135012614) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 2-formyl-2-(1-methyl-2-oxo-3H-indol-3-yl)penta-3,4-dienoate.

Molecular Properties

Compound Namemethyl 2-formyl-2-(1-methyl-2-oxo-3H-indol-3-yl)penta-3,4-dienoate
PubChem CID135012614
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Namemethyl 2-formyl-2-(1-methyl-2-oxo-3H-indol-3-yl)penta-3,4-dienoate
SMILESC=C=CC(C=O)(C(=O)OC)C1C(=O)N(C)c2ccccc21
InChIInChI=1S/C16H15NO4/c1-4-9-16(10-18,15(20)21-3)13-11-7-5-6-8-12(11)17(2)14(13)19/h5-10,13H,1H2,2-3H3
InChIKeyBNEVFPCXIVWKLT-UHFFFAOYSA-N
XLogP1.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.45
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 (1S,2S)-2'-oxospiro[cyclopropane-2,3'-indoline]-1-carboxylate
CID 15956407
1H-Indole-3-acetic acid, 2,3-dihydro-2-oxo-, methyl ester
CID 11287197
(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
Ethyl 2-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetate
CID 127052459
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-formyl-2-(1-methyl-2-oxo-3H-indol-3-yl)penta-3,4-dienoate?
The IUPAC name of methyl 2-formyl-2-(1-methyl-2-oxo-3H-indol-3-yl)penta-3,4-dienoate (CID 135012614) is methyl 2-formyl-2-(1-methyl-2-oxo-3H-indol-3-yl)penta-3,4-dienoate.
What is the SMILES notation for methyl 2-formyl-2-(1-methyl-2-oxo-3H-indol-3-yl)penta-3,4-dienoate?
The canonical SMILES for methyl 2-formyl-2-(1-methyl-2-oxo-3H-indol-3-yl)penta-3,4-dienoate is C=C=CC(C=O)(C(=O)OC)C1C(=O)N(C)c2ccccc21.
What is the InChIKey of methyl 2-formyl-2-(1-methyl-2-oxo-3H-indol-3-yl)penta-3,4-dienoate?
The InChIKey is BNEVFPCXIVWKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-4-9-16(10-18,15(20)21-3)13-11-7-5-6-8-12(11)17(2)14(13)19/h5-10,13H,1H2,2-3H3.
What are the key properties of methyl 2-formyl-2-(1-methyl-2-oxo-3H-indol-3-yl)penta-3,4-dienoate?
methyl 2-formyl-2-(1-methyl-2-oxo-3H-indol-3-yl)penta-3,4-dienoate has a molecular weight of 285.30 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-2-(1-methyl-2-oxo-3H-indol-3-yl)penta-3,4-dienoate is sourced from PubChem (CID 135012614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).