(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C27H28N2O5 — CID 41122836

IUPAC(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCCN1C(=O)[C@]2(C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21
InChIInChI=1S/C27H28N2O5/c1-3-14-28-21-9-5-4-8-20(21)27(26(28)33)22(23(30)18-12-10-17(2)11-13-18)24(31)25(32)29(27)16-19-7-6-15-34-19/h4-5,8-13,19,30H,3,6-7,14-16H2,1-2H3/t19-,27+/m0/s1
InChIKeyVOOYTDRWPNCEOZ-UZTOHYMASA-N
MW460.53 g/mol
LogP3.51
Rot. Bonds5

About (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 41122836) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

Compound Name(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
PubChem CID41122836
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCCN1C(=O)[C@]2(C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21
InChIInChI=1S/C27H28N2O5/c1-3-14-28-21-9-5-4-8-20(21)27(26(28)33)22(23(30)18-12-10-17(2)11-13-18)24(31)25(32)29(27)16-19-7-6-15-34-19/h4-5,8-13,19,30H,3,6-7,14-16H2,1-2H3/t19-,27+/m0/s1
InChIKeyVOOYTDRWPNCEOZ-UZTOHYMASA-N
XLogP3.51
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-4'-[hydroxy(phenyl)methylidene]-1'-[[(2R)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122879
(3R,4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 98381467
(3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41036412
(3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122978
4'-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 5071300
(3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-[[(2R)-oxolan-2-yl]methyl]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 2016797
4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 4519720
4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 3962218
(3R)-1-butyl-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122840
(1R)-7-methyl-2-[[(2S)-oxolan-2-yl]methyl]-1'-propylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 40871817
4'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 3628585
(3R)-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122863

Frequently Asked Questions

What is the IUPAC name of (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The IUPAC name of (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 41122836) is (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.
What is the SMILES notation for (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The canonical SMILES for (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCCN1C(=O)[C@]2(C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21.
What is the InChIKey of (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The InChIKey is VOOYTDRWPNCEOZ-UZTOHYMASA-N. The full InChI is InChI=1S/C27H28N2O5/c1-3-14-28-21-9-5-4-8-20(21)27(26(28)33)22(23(30)18-12-10-17(2)11-13-18)24(31)25(32)29(27)16-19-7-6-15-34-19/h4-5,8-13,19,30H,3,6-7,14-16H2,1-2H3/t19-,27+/m0/s1.
What are the key properties of (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 460.53 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 41122836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).