1-benzyl-5-chloro-1'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione

C24H20ClN3O3S — CID 44530426

IUPAC1-benzyl-5-chloro-1'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione
SMILESCc1ncsc1CCN1C(=O)CC2(C1=O)C(=O)N(Cc1ccccc1)c1ccc(Cl)cc12
InChIInChI=1S/C24H20ClN3O3S/c1-15-20(32-14-26-15)9-10-27-21(29)12-24(22(27)30)18-11-17(25)7-8-19(18)28(23(24)31)13-16-5-3-2-4-6-16/h2-8,11,14H,9-10,12-13H2,1H3
InChIKeyPHYBEPLJHUOUKK-UHFFFAOYSA-N
MW465.96 g/mol
LogP3.89
Rot. Bonds5

About 1-benzyl-5-chloro-1'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione

1-benzyl-5-chloro-1'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione (PubChem CID 44530426) has the molecular formula C24H20ClN3O3S and a molecular weight of 465.96 g/mol. Its IUPAC name is 1-benzyl-5-chloro-1'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione.

Molecular Properties

Compound Name1-benzyl-5-chloro-1'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione
PubChem CID44530426
Molecular FormulaC24H20ClN3O3S
Molecular Weight465.96 g/mol
Exact Mass465.09
IUPAC Name1-benzyl-5-chloro-1'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione
SMILESCc1ncsc1CCN1C(=O)CC2(C1=O)C(=O)N(Cc1ccccc1)c1ccc(Cl)cc12
InChIInChI=1S/C24H20ClN3O3S/c1-15-20(32-14-26-15)9-10-27-21(29)12-24(22(27)30)18-11-17(25)7-8-19(18)28(23(24)31)13-16-5-3-2-4-6-16/h2-8,11,14H,9-10,12-13H2,1H3
InChIKeyPHYBEPLJHUOUKK-UHFFFAOYSA-N
XLogP3.89
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-1'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione?
The IUPAC name of 1-benzyl-5-chloro-1'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione (CID 44530426) is 1-benzyl-5-chloro-1'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione.
What is the SMILES notation for 1-benzyl-5-chloro-1'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione?
The canonical SMILES for 1-benzyl-5-chloro-1'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione is Cc1ncsc1CCN1C(=O)CC2(C1=O)C(=O)N(Cc1ccccc1)c1ccc(Cl)cc12.
What is the InChIKey of 1-benzyl-5-chloro-1'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione?
The InChIKey is PHYBEPLJHUOUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3S/c1-15-20(32-14-26-15)9-10-27-21(29)12-24(22(27)30)18-11-17(25)7-8-19(18)28(23(24)31)13-16-5-3-2-4-6-16/h2-8,11,14H,9-10,12-13H2,1H3.
What are the key properties of 1-benzyl-5-chloro-1'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione?
1-benzyl-5-chloro-1'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione has a molecular weight of 465.96 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-1'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione is sourced from PubChem (CID 44530426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).