[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate

C18H19NO4 — CID 8566933

IUPAC[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESC[C@@H]1C(=O)Nc2ccc(C(=O)COC(=O)[C@@H]3CC=CCC3)cc21
InChIInChI=1S/C18H19NO4/c1-11-14-9-13(7-8-15(14)19-17(11)21)16(20)10-23-18(22)12-5-3-2-4-6-12/h2-3,7-9,11-12H,4-6,10H2,1H3,(H,19,21)/t11-,12+/m0/s1
InChIKeyILQIVAAMFSKKNH-NWDGAFQWSA-N
MW313.35 g/mol
LogP2.82
Rot. Bonds4

About [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate

[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate (PubChem CID 8566933) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
PubChem CID8566933
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESC[C@@H]1C(=O)Nc2ccc(C(=O)COC(=O)[C@@H]3CC=CCC3)cc21
InChIInChI=1S/C18H19NO4/c1-11-14-9-13(7-8-15(14)19-17(11)21)16(20)10-23-18(22)12-5-3-2-4-6-12/h2-3,7-9,11-12H,4-6,10H2,1H3,(H,19,21)/t11-,12+/m0/s1
InChIKeyILQIVAAMFSKKNH-NWDGAFQWSA-N
XLogP2.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] cyclohex-3-ene-1-carboxylate
CID 46811377
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] adamantane-1-carboxylate
CID 9017892
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 9405569
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 8559374
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8806032
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387319
(3S)-5-(2-chloroacetyl)-3-methyl-1,3-dihydroindol-2-one
CID 7129467
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341793
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 9491721
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 2-(4-butylphenyl)acetate
CID 8632825
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 8806324
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8581169

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate (CID 8566933) is [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate is C[C@@H]1C(=O)Nc2ccc(C(=O)COC(=O)[C@@H]3CC=CCC3)cc21.
What is the InChIKey of [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The InChIKey is ILQIVAAMFSKKNH-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H19NO4/c1-11-14-9-13(7-8-15(14)19-17(11)21)16(20)10-23-18(22)12-5-3-2-4-6-12/h2-3,7-9,11-12H,4-6,10H2,1H3,(H,19,21)/t11-,12+/m0/s1.
What are the key properties of [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 8566933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).