(3R)-1-butyl-1'-[3-(dimethylamino)propyl]-4'-[(4-ethoxyphenyl)-hydroxymethylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C29H35N3O5 — CID 31614632

IUPAC(3R)-1-butyl-1'-[3-(dimethylamino)propyl]-4'-[(4-ethoxyphenyl)-hydroxymethylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCCCN1C(=O)[C@]2(C(=C(O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21
InChIInChI=1S/C29H35N3O5/c1-5-7-18-31-23-12-9-8-11-22(23)29(28(31)36)24(25(33)20-13-15-21(16-14-20)37-6-2)26(34)27(35)32(29)19-10-17-30(3)4/h8-9,11-16,33H,5-7,10,17-19H2,1-4H3/t29-/m1/s1
InChIKeyWZNUBXOQWUYMET-GDLZYMKVSA-N
MW505.62 g/mol
LogP3.76
Rot. Bonds10

About (3R)-1-butyl-1'-[3-(dimethylamino)propyl]-4'-[(4-ethoxyphenyl)-hydroxymethylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(3R)-1-butyl-1'-[3-(dimethylamino)propyl]-4'-[(4-ethoxyphenyl)-hydroxymethylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 31614632) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is (3R)-1-butyl-1'-[3-(dimethylamino)propyl]-4'-[(4-ethoxyphenyl)-hydroxymethylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

Compound Name(3R)-1-butyl-1'-[3-(dimethylamino)propyl]-4'-[(4-ethoxyphenyl)-hydroxymethylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
PubChem CID31614632
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Name(3R)-1-butyl-1'-[3-(dimethylamino)propyl]-4'-[(4-ethoxyphenyl)-hydroxymethylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCCCN1C(=O)[C@]2(C(=C(O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21
InChIInChI=1S/C29H35N3O5/c1-5-7-18-31-23-12-9-8-11-22(23)29(28(31)36)24(25(33)20-13-15-21(16-14-20)37-6-2)26(34)27(35)32(29)19-10-17-30(3)4/h8-9,11-16,33H,5-7,10,17-19H2,1-4H3/t29-/m1/s1
InChIKeyWZNUBXOQWUYMET-GDLZYMKVSA-N
XLogP3.76
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.76
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'E)-1'-[3-(dimethylamino)propyl]-1-ethyl-4'-[hydroxy-(4-propoxyphenyl)methylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 6141341
(3S)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31614817
(3R)-4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122778
1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-prop-2-enylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 5096821
1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 4798125
4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73259882
(3R,4'E)-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 98326745
(3R)-1-butyl-4'-[hydroxy-(4-methylphenyl)methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122840
(4'E)-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1-methylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 6070321
(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-1'-[2-(dimethylamino)ethyl]-4'-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 18818825
(3R)-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122863

Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-1'-[3-(dimethylamino)propyl]-4'-[(4-ethoxyphenyl)-hydroxymethylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The IUPAC name of (3R)-1-butyl-1'-[3-(dimethylamino)propyl]-4'-[(4-ethoxyphenyl)-hydroxymethylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 31614632) is (3R)-1-butyl-1'-[3-(dimethylamino)propyl]-4'-[(4-ethoxyphenyl)-hydroxymethylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.
What is the SMILES notation for (3R)-1-butyl-1'-[3-(dimethylamino)propyl]-4'-[(4-ethoxyphenyl)-hydroxymethylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The canonical SMILES for (3R)-1-butyl-1'-[3-(dimethylamino)propyl]-4'-[(4-ethoxyphenyl)-hydroxymethylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCCCN1C(=O)[C@]2(C(=C(O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21.
What is the InChIKey of (3R)-1-butyl-1'-[3-(dimethylamino)propyl]-4'-[(4-ethoxyphenyl)-hydroxymethylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The InChIKey is WZNUBXOQWUYMET-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-5-7-18-31-23-12-9-8-11-22(23)29(28(31)36)24(25(33)20-13-15-21(16-14-20)37-6-2)26(34)27(35)32(29)19-10-17-30(3)4/h8-9,11-16,33H,5-7,10,17-19H2,1-4H3/t29-/m1/s1.
What are the key properties of (3R)-1-butyl-1'-[3-(dimethylamino)propyl]-4'-[(4-ethoxyphenyl)-hydroxymethylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
(3R)-1-butyl-1'-[3-(dimethylamino)propyl]-4'-[(4-ethoxyphenyl)-hydroxymethylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 505.62 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-butyl-1'-[3-(dimethylamino)propyl]-4'-[(4-ethoxyphenyl)-hydroxymethylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 31614632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).