(4'Z)-4'-[[4-(azepan-1-ylsulfonyl)phenyl]-hydroxymethylidene]-1'-[2-(dimethylamino)ethyl]-1-ethylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C30H36N4O6S — CID 18818927

IUPAC(4'Z)-4'-[[4-(azepan-1-ylsulfonyl)phenyl]-hydroxymethylidene]-1'-[2-(dimethylamino)ethyl]-1-ethylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCN1C(=O)C2(/C(=C(/O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)C(=O)C(=O)N2CCN(C)C)c2ccccc21
InChIInChI=1S/C30H36N4O6S/c1-4-33-24-12-8-7-11-23(24)30(29(33)38)25(27(36)28(37)34(30)20-19-31(2)3)26(35)21-13-15-22(16-14-21)41(39,40)32-17-9-5-6-10-18-32/h7-8,11-16,35H,4-6,9-10,17-20H2,1-3H3/b26-25+
InChIKeyOVEGUAIWPAMBCW-OCEACIFDSA-N
MW580.71 g/mol
LogP2.76
Rot. Bonds7

About (4'Z)-4'-[[4-(azepan-1-ylsulfonyl)phenyl]-hydroxymethylidene]-1'-[2-(dimethylamino)ethyl]-1-ethylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(4'Z)-4'-[[4-(azepan-1-ylsulfonyl)phenyl]-hydroxymethylidene]-1'-[2-(dimethylamino)ethyl]-1-ethylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 18818927) has the molecular formula C30H36N4O6S and a molecular weight of 580.71 g/mol. Its IUPAC name is (4'Z)-4'-[[4-(azepan-1-ylsulfonyl)phenyl]-hydroxymethylidene]-1'-[2-(dimethylamino)ethyl]-1-ethylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

Compound Name(4'Z)-4'-[[4-(azepan-1-ylsulfonyl)phenyl]-hydroxymethylidene]-1'-[2-(dimethylamino)ethyl]-1-ethylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
PubChem CID18818927
Molecular FormulaC30H36N4O6S
Molecular Weight580.71 g/mol
Exact Mass580.24
IUPAC Name(4'Z)-4'-[[4-(azepan-1-ylsulfonyl)phenyl]-hydroxymethylidene]-1'-[2-(dimethylamino)ethyl]-1-ethylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCN1C(=O)C2(/C(=C(/O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)C(=O)C(=O)N2CCN(C)C)c2ccccc21
InChIInChI=1S/C30H36N4O6S/c1-4-33-24-12-8-7-11-23(24)30(29(33)38)25(27(36)28(37)34(30)20-19-31(2)3)26(35)21-13-15-22(16-14-21)41(39,40)32-17-9-5-6-10-18-32/h7-8,11-16,35H,4-6,9-10,17-20H2,1-3H3/b26-25+
InChIKeyOVEGUAIWPAMBCW-OCEACIFDSA-N
XLogP2.76
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.71
LogP ≤ 52.76
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)-1-butyl-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 18818825
(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
(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
4-[[1'-[2-(diethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 50987948
3-[[(3S)-1'-[2-(dimethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 27309328
(4'Z)-1-butyl-4'-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 18818899
(4'E)-1'-[3-(dimethylamino)propyl]-1-ethyl-4'-[hydroxy-(4-propoxyphenyl)methylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 6141341
1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73260649
(4'Z)-1-butyl-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 18820960
(4'Z)-1-ethyl-4'-[hydroxy-(3-morpholin-4-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 18820915
1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 4798125
(4'Z)-4'-[hydroxy-(3-piperidin-1-ylsulfonylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 18820987

Frequently Asked Questions

What is the IUPAC name of (4'Z)-4'-[[4-(azepan-1-ylsulfonyl)phenyl]-hydroxymethylidene]-1'-[2-(dimethylamino)ethyl]-1-ethylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The IUPAC name of (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) is (4'Z)-4'-[[4-(azepan-1-ylsulfonyl)phenyl]-hydroxymethylidene]-1'-[2-(dimethylamino)ethyl]-1-ethylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.
What is the SMILES notation for (4'Z)-4'-[[4-(azepan-1-ylsulfonyl)phenyl]-hydroxymethylidene]-1'-[2-(dimethylamino)ethyl]-1-ethylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The canonical SMILES for (4'Z)-4'-[[4-(azepan-1-ylsulfonyl)phenyl]-hydroxymethylidene]-1'-[2-(dimethylamino)ethyl]-1-ethylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCN1C(=O)C2(/C(=C(/O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)C(=O)C(=O)N2CCN(C)C)c2ccccc21.
What is the InChIKey of (4'Z)-4'-[[4-(azepan-1-ylsulfonyl)phenyl]-hydroxymethylidene]-1'-[2-(dimethylamino)ethyl]-1-ethylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The InChIKey is OVEGUAIWPAMBCW-OCEACIFDSA-N. The full InChI is InChI=1S/C30H36N4O6S/c1-4-33-24-12-8-7-11-23(24)30(29(33)38)25(27(36)28(37)34(30)20-19-31(2)3)26(35)21-13-15-22(16-14-21)41(39,40)32-17-9-5-6-10-18-32/h7-8,11-16,35H,4-6,9-10,17-20H2,1-3H3/b26-25+.
What are the key properties of (4'Z)-4'-[[4-(azepan-1-ylsulfonyl)phenyl]-hydroxymethylidene]-1'-[2-(dimethylamino)ethyl]-1-ethylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
(4'Z)-4'-[[4-(azepan-1-ylsulfonyl)phenyl]-hydroxymethylidene]-1'-[2-(dimethylamino)ethyl]-1-ethylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 580.71 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4'Z)-4'-[[4-(azepan-1-ylsulfonyl)phenyl]-hydroxymethylidene]-1'-[2-(dimethylamino)ethyl]-1-ethylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 18818927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).