(3R)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C27H28N2O7 — CID 41017401

IUPAC(3R)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCCCN1C(=O)[C@]2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c2ccccc21
InChIInChI=1S/C27H28N2O7/c1-3-4-11-28-19-8-6-5-7-18(19)27(26(28)33)22(24(31)25(32)29(27)12-13-34-2)23(30)17-9-10-20-21(16-17)36-15-14-35-20/h5-10,16,30H,3-4,11-15H2,1-2H3/t27-/m1/s1
InChIKeyREKQZLPGULDKNB-HHHXNRCGSA-N
MW492.53 g/mol
LogP2.83
Rot. Bonds7

About (3R)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(3R)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 41017401) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is (3R)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

Compound Name(3R)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
PubChem CID41017401
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name(3R)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCCCN1C(=O)[C@]2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c2ccccc21
InChIInChI=1S/C27H28N2O7/c1-3-4-11-28-19-8-6-5-7-18(19)27(26(28)33)22(24(31)25(32)29(27)12-13-34-2)23(30)17-9-10-20-21(16-17)36-15-14-35-20/h5-10,16,30H,3-4,11-15H2,1-2H3/t27-/m1/s1
InChIKeyREKQZLPGULDKNB-HHHXNRCGSA-N
XLogP2.83
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.83
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'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 664618
(3S,4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 98328903
(4'Z)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 18821011
4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(2-morpholin-4-ylethyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73260736
(3R)-1-butyl-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122840
4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 4042464
(3R)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41036412
(3R,4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[[(2S)-oxolan-2-yl]methyl]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 98381467
4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-ethyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73260714
4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-propyl-1'-(pyridin-3-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 5170469
(4'E)-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-[3-(dimethylamino)propyl]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 6161107
(3S)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41123014

Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The IUPAC name of (3R)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 41017401) is (3R)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.
What is the SMILES notation for (3R)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The canonical SMILES for (3R)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCCCN1C(=O)[C@]2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c2ccccc21.
What is the InChIKey of (3R)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The InChIKey is REKQZLPGULDKNB-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-3-4-11-28-19-8-6-5-7-18(19)27(26(28)33)22(24(31)25(32)29(27)12-13-34-2)23(30)17-9-10-20-21(16-17)36-15-14-35-20/h5-10,16,30H,3-4,11-15H2,1-2H3/t27-/m1/s1.
What are the key properties of (3R)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
(3R)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 492.53 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-butyl-4'-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 41017401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).