[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

C24H26N2O5 — CID 7998033

IUPAC[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESCN1C(=CC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)C(C)(C)c2ccccc21
InChIInChI=1S/C24H26N2O5/c1-24(2)19-8-4-5-9-20(19)25(3)21(24)12-17(27)15-31-23(29)16-11-22(28)26(13-16)14-18-7-6-10-30-18/h4-10,12,16H,11,13-15H2,1-3H3/t16-/m1/s1
InChIKeyQWGQVAILEKVRQH-MRXNPFEDSA-N
MW422.48 g/mol
LogP3.05
Rot. Bonds6

About [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7998033) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7998033
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESCN1C(=CC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)C(C)(C)c2ccccc21
InChIInChI=1S/C24H26N2O5/c1-24(2)19-8-4-5-9-20(19)25(3)21(24)12-17(27)15-31-23(29)16-11-22(28)26(13-16)14-18-7-6-10-30-18/h4-10,12,16H,11,13-15H2,1-3H3/t16-/m1/s1
InChIKeyQWGQVAILEKVRQH-MRXNPFEDSA-N
XLogP3.05
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(benzylamino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578938
[2-(3-methylanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578186
methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 42579834
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 3252266
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 17257865
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 47004312
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 42903907
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7553901
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7579509
[2-(naphthalen-1-ylamino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578418
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7553865
[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578870

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (CID 7998033) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is CN1C(=CC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)C(C)(C)c2ccccc21.
What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is QWGQVAILEKVRQH-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-24(2)19-8-4-5-9-20(19)25(3)21(24)12-17(27)15-31-23(29)16-11-22(28)26(13-16)14-18-7-6-10-30-18/h4-10,12,16H,11,13-15H2,1-3H3/t16-/m1/s1.
What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7998033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).