4-[(Z)-hydroxy-[1'-(3-methoxypropyl)-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide

C27H29N3O7S — CID 18818790

IUPAC4-[(Z)-hydroxy-[1'-(3-methoxypropyl)-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
SMILESC=CCN1C(=O)C2(/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCOC)c2ccccc21
InChIInChI=1S/C27H29N3O7S/c1-5-15-29-21-10-7-6-9-20(21)27(26(29)34)22(24(32)25(33)30(27)16-8-17-37-4)23(31)18-11-13-19(14-12-18)38(35,36)28(2)3/h5-7,9-14,31H,1,8,15-17H2,2-4H3/b23-22+
InChIKeyFABFELDFCPGZHM-GHVJWSGMSA-N
MW539.61 g/mol
LogP2.08
Rot. Bonds9

About 4-[(Z)-hydroxy-[1'-(3-methoxypropyl)-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide

4-[(Z)-hydroxy-[1'-(3-methoxypropyl)-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 18818790) has the molecular formula C27H29N3O7S and a molecular weight of 539.61 g/mol. Its IUPAC name is 4-[(Z)-hydroxy-[1'-(3-methoxypropyl)-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(Z)-hydroxy-[1'-(3-methoxypropyl)-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID18818790
Molecular FormulaC27H29N3O7S
Molecular Weight539.61 g/mol
Exact Mass539.17
IUPAC Name4-[(Z)-hydroxy-[1'-(3-methoxypropyl)-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
SMILESC=CCN1C(=O)C2(/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCOC)c2ccccc21
InChIInChI=1S/C27H29N3O7S/c1-5-15-29-21-10-7-6-9-20(21)27(26(29)34)22(24(32)25(33)30(27)16-8-17-37-4)23(31)18-11-13-19(14-12-18)38(35,36)28(2)3/h5-7,9-14,31H,1,8,15-17H2,2-4H3/b23-22+
InChIKeyFABFELDFCPGZHM-GHVJWSGMSA-N
XLogP2.08
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4'-[(4-fluorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73259827
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)-hydroxy-[1'-(2-methoxyethyl)-2,4',5'-trioxo-1-propylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 18818775
(3R)-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122845
4-[(Z)-hydroxy-[2,4',5'-trioxo-1-prop-2-enyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 18818789
1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 5096821
3-[3'-[hydroxy(phenyl)methylidene]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-1'-yl]propyl-dimethylazanium
CID 4301793
4'-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 4109438
4-[[1'-[2-(diethylamino)ethyl]-1-ethyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 50987948
(3R)-1-butyl-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122840
(3R)-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122863
(3S)-4'-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-1'-(2-methoxyethyl)-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41123075

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-hydroxy-[1'-(3-methoxypropyl)-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(Z)-hydroxy-[1'-(3-methoxypropyl)-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (CID 18818790) is 4-[(Z)-hydroxy-[1'-(3-methoxypropyl)-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(Z)-hydroxy-[1'-(3-methoxypropyl)-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(Z)-hydroxy-[1'-(3-methoxypropyl)-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is C=CCN1C(=O)C2(/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCOC)c2ccccc21.
What is the InChIKey of 4-[(Z)-hydroxy-[1'-(3-methoxypropyl)-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is FABFELDFCPGZHM-GHVJWSGMSA-N. The full InChI is InChI=1S/C27H29N3O7S/c1-5-15-29-21-10-7-6-9-20(21)27(26(29)34)22(24(32)25(33)30(27)16-8-17-37-4)23(31)18-11-13-19(14-12-18)38(35,36)28(2)3/h5-7,9-14,31H,1,8,15-17H2,2-4H3/b23-22+.
What are the key properties of 4-[(Z)-hydroxy-[1'-(3-methoxypropyl)-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
4-[(Z)-hydroxy-[1'-(3-methoxypropyl)-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 539.61 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-hydroxy-[1'-(3-methoxypropyl)-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 18818790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).