(4'Z)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C28H32N4O6S — CID 18818881

IUPAC(4'Z)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCN(C)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C12C(=O)N(C)c1ccccc12
InChIInChI=1S/C28H32N4O6S/c1-29(2)15-8-18-32-26(35)25(34)23(28(32)21-9-4-5-10-22(21)30(3)27(28)36)24(33)19-11-13-20(14-12-19)39(37,38)31-16-6-7-17-31/h4-5,9-14,33H,6-8,15-18H2,1-3H3/b24-23+
InChIKeyUAXDUFFMZLTUDU-WCWDXBQESA-N
MW552.65 g/mol
LogP1.98
Rot. Bonds7

About (4'Z)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(4'Z)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 18818881) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is (4'Z)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

Compound Name(4'Z)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
PubChem CID18818881
Molecular FormulaC28H32N4O6S
Molecular Weight552.65 g/mol
Exact Mass552.20
IUPAC Name(4'Z)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCN(C)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C12C(=O)N(C)c1ccccc12
InChIInChI=1S/C28H32N4O6S/c1-29(2)15-8-18-32-26(35)25(34)23(28(32)21-9-4-5-10-22(21)30(3)27(28)36)24(33)19-11-13-20(14-12-19)39(37,38)31-16-6-7-17-31/h4-5,9-14,33H,6-8,15-18H2,1-3H3/b24-23+
InChIKeyUAXDUFFMZLTUDU-WCWDXBQESA-N
XLogP1.98
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4'Z)-4'-[[4-(azepan-1-ylsulfonyl)phenyl]-hydroxymethylidene]-1'-[2-(dimethylamino)ethyl]-1-ethylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 18818927
(4'Z)-1-butyl-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 18818825
(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-[3-(dimethylamino)propyl]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 30438391
(3S)-1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31614322
4-[hydroxy-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 41040136
(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
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'Z)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 18820948
1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73260649
1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 4798125
(4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 6070321
(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 (4'Z)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The IUPAC name of (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) is (4'Z)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.
What is the SMILES notation for (4'Z)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The canonical SMILES for (4'Z)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CN(C)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C12C(=O)N(C)c1ccccc12.
What is the InChIKey of (4'Z)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The InChIKey is UAXDUFFMZLTUDU-WCWDXBQESA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-29(2)15-8-18-32-26(35)25(34)23(28(32)21-9-4-5-10-22(21)30(3)27(28)36)24(33)19-11-13-20(14-12-19)39(37,38)31-16-6-7-17-31/h4-5,9-14,33H,6-8,15-18H2,1-3H3/b24-23+.
What are the key properties of (4'Z)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
(4'Z)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 552.65 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4'Z)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 18818881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).