(3S)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C27H31N3O5 — CID 31614817

IUPAC(3S)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCCN1C(=O)[C@@]2(C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21
InChIInChI=1S/C27H31N3O5/c1-5-15-29-21-10-7-6-9-20(21)27(26(29)34)22(23(31)18-11-13-19(35-4)14-12-18)24(32)25(33)30(27)17-8-16-28(2)3/h6-7,9-14,31H,5,8,15-17H2,1-4H3/t27-/m0/s1
InChIKeyYREQDLLQMQPKIL-MHZLTWQESA-N
MW477.56 g/mol
LogP2.98
Rot. Bonds8

About (3S)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(3S)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 31614817) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is (3S)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

Compound Name(3S)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
PubChem CID31614817
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name(3S)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
SMILESCCCN1C(=O)[C@@]2(C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21
InChIInChI=1S/C27H31N3O5/c1-5-15-29-21-10-7-6-9-20(21)27(26(29)34)22(23(31)18-11-13-19(35-4)14-12-18)24(32)25(33)30(27)17-8-16-28(2)3/h6-7,9-14,31H,5,8,15-17H2,1-4H3/t27-/m0/s1
InChIKeyYREQDLLQMQPKIL-MHZLTWQESA-N
XLogP2.98
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.98
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

(3R)-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122863
1'-[3-(dimethylamino)propyl]-4'-[(4-fluorophenyl)-hydroxymethylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 4798125
(3R)-1-butyl-1'-[3-(dimethylamino)propyl]-4'-[(4-ethoxyphenyl)-hydroxymethylidene]spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 31614632
(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,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
(3R,4'E)-4'-[hydroxy-(4-propoxyphenyl)methylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 98326745
(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
(3R)-1-ethyl-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1'-(2-methoxyethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 41122859
4'-[(4-ethoxyphenyl)-hydroxymethylidene]-1'-(2-methoxyethyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 73259882
4'-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1'-(3-methoxypropyl)-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
CID 4109438
4-[(Z)-hydroxy-[1'-(2-methoxyethyl)-2,4',5'-trioxo-1-propylspiro[indole-3,2'-pyrrolidine]-3'-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 18818775

Frequently Asked Questions

What is the IUPAC name of (3S)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The IUPAC name of (3S)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 31614817) is (3S)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.
What is the SMILES notation for (3S)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The canonical SMILES for (3S)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCCN1C(=O)[C@@]2(C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21.
What is the InChIKey of (3S)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
The InChIKey is YREQDLLQMQPKIL-MHZLTWQESA-N. The full InChI is InChI=1S/C27H31N3O5/c1-5-15-29-21-10-7-6-9-20(21)27(26(29)34)22(23(31)18-11-13-19(35-4)14-12-18)24(32)25(33)30(27)17-8-16-28(2)3/h6-7,9-14,31H,5,8,15-17H2,1-4H3/t27-/m0/s1.
What are the key properties of (3S)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?
(3S)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 477.56 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 31614817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).