(3S)-1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C24H24FN3O4 — CID 31614322

IUPAC(3S)-1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C24H24FN3O4/c1-26(2)13-6-14-28-22(31)21(30)19(20(29)15-9-11-16(25)12-10-15)24(28)17-7-4-5-8-18(17)27(3)23(24)32/h4-5,7-12,29H,6,13-14H2,1-3H3/t24-/m0/s1
InChIKeyAWJZHAUXXXHRFC-DEOSSOPVSA-N
MW437.47 g/mol
LogP2.33
Rot. Bonds5

About (3S)-1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(3S)-1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 31614322) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is (3S)-1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

Compound Name(3S)-1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
PubChem CID31614322
Molecular FormulaC24H24FN3O4
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name(3S)-1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C24H24FN3O4/c1-26(2)13-6-14-28-22(31)21(30)19(20(29)15-9-11-16(25)12-10-15)24(28)17-7-4-5-8-18(17)27(3)23(24)32/h4-5,7-12,29H,6,13-14H2,1-3H3/t24-/m0/s1
InChIKeyAWJZHAUXXXHRFC-DEOSSOPVSA-N
XLogP2.33
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.33
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'-[(4-chlorophenyl)-hydroxymethylidene]-1'-[3-(dimethylamino)propyl]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 30438391
1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 4798125
(3R)-4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 7013442
(4'Z)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 18818881
1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73259862
(4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 6070321
(3S)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31614817
4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 41040136
(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122803
(4'E)-1'-[3-(dimethylamino)propyl]-1-ethyl-4'-[hydroxy-(4-propoxyphenyl)methylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 6141341
(3R)-1-butyl-1'-[3-(dimethylamino)propyl]-4'-[(4-ethoxyphenyl)-hydroxymethylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31614632
(3R)-4'-[hydroxy(phenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31646615

Frequently Asked Questions

What is the IUPAC name of (3S)-1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The IUPAC name of (3S)-1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 31614322) is (3S)-1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.
What is the SMILES notation for (3S)-1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The canonical SMILES for (3S)-1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)[C@@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of (3S)-1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The InChIKey is AWJZHAUXXXHRFC-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H24FN3O4/c1-26(2)13-6-14-28-22(31)21(30)19(20(29)15-9-11-16(25)12-10-15)24(28)17-7-4-5-8-18(17)27(3)23(24)32/h4-5,7-12,29H,6,13-14H2,1-3H3/t24-/m0/s1.
What are the key properties of (3S)-1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
(3S)-1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 437.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 31614322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).