[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S,4S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate

C25H27N3O8S — CID 2426675

IUPAC[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S,4S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCN1/C(=C\C(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C(C)(C)c2ccccc21
InChIInChI=1S/C25H27N3O8S/c1-25(2)18-8-4-5-9-19(18)26(3)23(25)13-17(30)15-36-24(31)21-12-16(29)14-27(21)37(34,35)22-11-7-6-10-20(22)28(32)33/h4-11,13,16,21,29H,12,14-15H2,1-3H3/b23-13-/t16-,21-/m0/s1
InChIKeyZNITWDSKDFRUSI-QKVAYCKHSA-N
MW529.57 g/mol
LogP2.14
Rot. Bonds7

About [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S,4S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate

[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S,4S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2426675) has the molecular formula C25H27N3O8S and a molecular weight of 529.57 g/mol. Its IUPAC name is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S,4S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S,4S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2426675
Molecular FormulaC25H27N3O8S
Molecular Weight529.57 g/mol
Exact Mass529.15
IUPAC Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S,4S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCN1/C(=C\C(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C(C)(C)c2ccccc21
InChIInChI=1S/C25H27N3O8S/c1-25(2)18-8-4-5-9-19(18)26(3)23(25)13-17(30)15-36-24(31)21-12-16(29)14-27(21)37(34,35)22-11-7-6-10-20(22)28(32)33/h4-11,13,16,21,29H,12,14-15H2,1-3H3/b23-13-/t16-,21-/m0/s1
InChIKeyZNITWDSKDFRUSI-QKVAYCKHSA-N
XLogP2.14
TPSA147.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 41114667
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3-nitrobenzoate
CID 3900692
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 42966853
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3395390
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 4002528
(3E)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 98630277
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3292731
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7998033
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 23796798
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55928168
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 3977563

Frequently Asked Questions

What is the IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S,4S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S,4S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate (CID 2426675) is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S,4S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S,4S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S,4S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate is CN1/C(=C\C(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C(C)(C)c2ccccc21.
What is the InChIKey of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S,4S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is ZNITWDSKDFRUSI-QKVAYCKHSA-N. The full InChI is InChI=1S/C25H27N3O8S/c1-25(2)18-8-4-5-9-19(18)26(3)23(25)13-17(30)15-36-24(31)21-12-16(29)14-27(21)37(34,35)22-11-7-6-10-20(22)28(32)33/h4-11,13,16,21,29H,12,14-15H2,1-3H3/b23-13-/t16-,21-/m0/s1.
What are the key properties of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S,4S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S,4S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 529.57 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S,4S)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2426675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).