ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-indole-2-carboxylate

C19H16N2O4 — CID 118953294

IUPACethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-indole-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccc(N3C(=O)c4ccccc4C3=O)cc2N1
InChIInChI=1S/C19H16N2O4/c1-2-25-19(24)16-9-11-7-8-12(10-15(11)20-16)21-17(22)13-5-3-4-6-14(13)18(21)23/h3-8,10,16,20H,2,9H2,1H3/t16-/m0/s1
InChIKeyWHVYODUHFDFPTQ-INIZCTEOSA-N
MW336.35 g/mol
LogP2.39
Rot. Bonds3

About ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-indole-2-carboxylate

ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-indole-2-carboxylate (PubChem CID 118953294) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-indole-2-carboxylate
PubChem CID118953294
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Nameethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-indole-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccc(N3C(=O)c4ccccc4C3=O)cc2N1
InChIInChI=1S/C19H16N2O4/c1-2-25-19(24)16-9-11-7-8-12(10-15(11)20-16)21-17(22)13-5-3-4-6-14(13)18(21)23/h3-8,10,16,20H,2,9H2,1H3/t16-/m0/s1
InChIKeyWHVYODUHFDFPTQ-INIZCTEOSA-N
XLogP2.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 159251036
CID 159251036
ethyl 2,3-dihydro-1H-indole-2-carboxylate;tetrachlorostannane;hydrochloride
CID 70480202
ethyl (2R)-5-chloro-2,3-dihydro-1H-indole-2-carboxylate
CID 142661958
ethyl 6-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylate
CID 82363876
2-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)isoindole-1,3-dione
CID 168519479
ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-1-[2-[3-methylpentanoyl-[(2-phenylacetyl)amino]amino]acetyl]-2,3-dihydroindole-2-carboxylate
CID 118953230
ethyl (2R,5E)-5-[furan-3-yl(hydroxy)methylidene]-4-oxo-2,3-dihydro-1H-1-benzazepine-2-carboxylate
CID 132552527
ethyl 5-butoxy-2,3-dihydro-1H-indole-2-carboxylate
CID 66821777
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate
CID 168518356
ethyl (2S)-4,5-difluoro-2,3-dihydro-1H-indole-2-carboxylate
CID 125113152
2-(3-amino-4-ethylphenyl)isoindole-1,3-dione
CID 60921292
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-indole-2-carboxylate?
The IUPAC name of ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-indole-2-carboxylate (CID 118953294) is ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-indole-2-carboxylate is CCOC(=O)[C@@H]1Cc2ccc(N3C(=O)c4ccccc4C3=O)cc2N1.
What is the InChIKey of ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-indole-2-carboxylate?
The InChIKey is WHVYODUHFDFPTQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-2-25-19(24)16-9-11-7-8-12(10-15(11)20-16)21-17(22)13-5-3-4-6-14(13)18(21)23/h3-8,10,16,20H,2,9H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-indole-2-carboxylate?
ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-indole-2-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-indole-2-carboxylate is sourced from PubChem (CID 118953294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).