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

C27H29N3O5 — CID 73259862

IUPAC1'-[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
SMILESCC1Cc2cc(C(O)=C3C(=O)C(=O)N(CCCN(C)C)C34C(=O)N(C)c3ccccc34)ccc2O1
InChIInChI=1S/C27H29N3O5/c1-16-14-18-15-17(10-11-21(18)35-16)23(31)22-24(32)25(33)30(13-7-12-28(2)3)27(22)19-8-5-6-9-20(19)29(4)26(27)34/h5-6,8-11,15-16,31H,7,12-14H2,1-4H3
InChIKeyLRPULMYBIMKRCY-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.51
Rot. Bonds5

About 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

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 (PubChem CID 73259862) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-[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
PubChem CID73259862
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name1'-[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
SMILESCC1Cc2cc(C(O)=C3C(=O)C(=O)N(CCCN(C)C)C34C(=O)N(C)c3ccccc34)ccc2O1
InChIInChI=1S/C27H29N3O5/c1-16-14-18-15-17(10-11-21(18)35-16)23(31)22-24(32)25(33)30(13-7-12-28(2)3)27(22)19-8-5-6-9-20(19)29(4)26(27)34/h5-6,8-11,15-16,31H,7,12-14H2,1-4H3
InChIKeyLRPULMYBIMKRCY-UHFFFAOYSA-N
XLogP2.51
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 3628585
(3R)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122955
(3R)-4'-[(4-chlorophenyl)-hydroxymethylidene]-1'-[3-(dimethylamino)propyl]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 30438391
(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
(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
(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'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
(4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 6070321
1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 4798125
(4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 98374025
(3R)-4'-[hydroxy(phenyl)methylidene]-1-methyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31646615
(3S)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31614817

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1Cc2cc(C(O)=C3C(=O)C(=O)N(CCCN(C)C)C34C(=O)N(C)c3ccccc34)ccc2O1.
What is the InChIKey of 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?
The InChIKey is LRPULMYBIMKRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-16-14-18-15-17(10-11-21(18)35-16)23(31)22-24(32)25(33)30(13-7-12-28(2)3)27(22)19-8-5-6-9-20(19)29(4)26(27)34/h5-6,8-11,15-16,31H,7,12-14H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 475.55 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73259862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).