(E)-[1'-[3-(dimethylazaniumyl)propyl]-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-(4-propoxyphenyl)methanolate

C27H31N3O5 — CID 6222760

IUPAC(E)-[1'-[3-(dimethylazaniumyl)propyl]-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-(4-propoxyphenyl)methanolate
SMILESCCCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+](C)C)C23C(=O)N(C)c2ccccc23)cc1
InChIInChI=1S/C27H31N3O5/c1-5-17-35-19-13-11-18(12-14-19)23(31)22-24(32)25(33)30(16-8-15-28(2)3)27(22)20-9-6-7-10-21(20)29(4)26(27)34/h6-7,9-14,31H,5,8,15-17H2,1-4H3/b23-22-
InChIKeyYFCMRWWXVDSNMH-FCQUAONHSA-N
MW477.56 g/mol
LogP0.36
Rot. Bonds8

About (E)-[1'-[3-(dimethylazaniumyl)propyl]-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-(4-propoxyphenyl)methanolate

(E)-[1'-[3-(dimethylazaniumyl)propyl]-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-(4-propoxyphenyl)methanolate (PubChem CID 6222760) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is (E)-[1'-[3-(dimethylazaniumyl)propyl]-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-(4-propoxyphenyl)methanolate.

Molecular Properties

Compound Name(E)-[1'-[3-(dimethylazaniumyl)propyl]-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-(4-propoxyphenyl)methanolate
PubChem CID6222760
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name(E)-[1'-[3-(dimethylazaniumyl)propyl]-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-(4-propoxyphenyl)methanolate
SMILESCCCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+](C)C)C23C(=O)N(C)c2ccccc23)cc1
InChIInChI=1S/C27H31N3O5/c1-5-17-35-19-13-11-18(12-14-19)23(31)22-24(32)25(33)30(16-8-15-28(2)3)27(22)20-9-6-7-10-21(20)29(4)26(27)34/h6-7,9-14,31H,5,8,15-17H2,1-4H3/b23-22-
InChIKeyYFCMRWWXVDSNMH-FCQUAONHSA-N
XLogP0.36
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 50.36
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

(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'E)-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 98326745
4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 3962218
(4'E)-1'-[3-(dimethylamino)propyl]-1-ethyl-4'-[hydroxy-(4-propoxyphenyl)methylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 6141341
(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1'-[3-(dimethylazaniumyl)propyl]-2,4',5'-trioxo-1-prop-2-enylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methanolate
CID 44666043
1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 5096821
(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122803
(3R)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122778
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 4014914
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-[(3R)-1'-(3-methoxypropyl)-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 41040136
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 5252978

Frequently Asked Questions

What is the IUPAC name of (E)-[1'-[3-(dimethylazaniumyl)propyl]-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-(4-propoxyphenyl)methanolate?
The IUPAC name of (E)-[1'-[3-(dimethylazaniumyl)propyl]-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-(4-propoxyphenyl)methanolate (CID 6222760) is (E)-[1'-[3-(dimethylazaniumyl)propyl]-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-(4-propoxyphenyl)methanolate.
What is the SMILES notation for (E)-[1'-[3-(dimethylazaniumyl)propyl]-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-(4-propoxyphenyl)methanolate?
The canonical SMILES for (E)-[1'-[3-(dimethylazaniumyl)propyl]-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-(4-propoxyphenyl)methanolate is CCCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+](C)C)C23C(=O)N(C)c2ccccc23)cc1.
What is the InChIKey of (E)-[1'-[3-(dimethylazaniumyl)propyl]-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-(4-propoxyphenyl)methanolate?
The InChIKey is YFCMRWWXVDSNMH-FCQUAONHSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-5-17-35-19-13-11-18(12-14-19)23(31)22-24(32)25(33)30(16-8-15-28(2)3)27(22)20-9-6-7-10-21(20)29(4)26(27)34/h6-7,9-14,31H,5,8,15-17H2,1-4H3/b23-22-.
What are the key properties of (E)-[1'-[3-(dimethylazaniumyl)propyl]-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-(4-propoxyphenyl)methanolate?
(E)-[1'-[3-(dimethylazaniumyl)propyl]-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-(4-propoxyphenyl)methanolate has a molecular weight of 477.56 g/mol, XLogP of 0.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1'-[3-(dimethylazaniumyl)propyl]-1-methyl-2,4',5'-trioxospiro[indole-3,2'-pyrrolidine]-3'-ylidene]-(4-propoxyphenyl)methanolate is sourced from PubChem (CID 6222760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).