(3S)-4'-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C27H29N3O5 — CID 31614734

IUPAC(3S)-4'-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)cc1
InChIInChI=1S/C27H29N3O5/c1-18-8-10-19(11-9-18)23(31)22-24(32)25(33)30(13-5-12-29-14-16-35-17-15-29)27(22)20-6-3-4-7-21(20)28(2)26(27)34/h3-4,6-11,31H,5,12-17H2,1-2H3/t27-/m0/s1
InChIKeyPAGOLEKMDOYISF-MHZLTWQESA-N
MW475.55 g/mol
LogP2.27
Rot. Bonds5

About (3S)-4'-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(3S)-4'-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 31614734) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is (3S)-4'-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

Compound Name(3S)-4'-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
PubChem CID31614734
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name(3S)-4'-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)cc1
InChIInChI=1S/C27H29N3O5/c1-18-8-10-19(11-9-18)23(31)22-24(32)25(33)30(13-5-12-29-14-16-35-17-15-29)27(22)20-6-3-4-7-21(20)28(2)26(27)34/h3-4,6-11,31H,5,12-17H2,1-2H3/t27-/m0/s1
InChIKeyPAGOLEKMDOYISF-MHZLTWQESA-N
XLogP2.27
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31646615
4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 3565598
(3R)-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-methyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 7013649
(3S)-4'-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-methyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31647014
(4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 18820899
4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73260714
(3S)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31614614
1-ethyl-4'-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 3533332
(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122803
4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 4042464
4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-morpholin-4-ylethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73225741
(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-[3-(dimethylamino)propyl]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 30438391

Frequently Asked Questions

What is the IUPAC name of (3S)-4'-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The IUPAC name of (3S)-4'-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 31614734) is (3S)-4'-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.
What is the SMILES notation for (3S)-4'-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The canonical SMILES for (3S)-4'-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is Cc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)cc1.
What is the InChIKey of (3S)-4'-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The InChIKey is PAGOLEKMDOYISF-MHZLTWQESA-N. The full InChI is InChI=1S/C27H29N3O5/c1-18-8-10-19(11-9-18)23(31)22-24(32)25(33)30(13-5-12-29-14-16-35-17-15-29)27(22)20-6-3-4-7-21(20)28(2)26(27)34/h3-4,6-11,31H,5,12-17H2,1-2H3/t27-/m0/s1.
What are the key properties of (3S)-4'-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
(3S)-4'-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 475.55 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4'-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 31614734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).