1-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione

C22H20Cl2N2O3 — CID 123842942

IUPAC1-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione
SMILESCCCCN1C(=O)C2(CC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2cc(Cl)ccc21
InChIInChI=1S/C22H20Cl2N2O3/c1-2-3-10-25-18-9-8-16(24)11-17(18)22(20(25)28)12-19(27)26(21(22)29)13-14-4-6-15(23)7-5-14/h4-9,11H,2-3,10,12-13H2,1H3
InChIKeyOTHATVLUBMLCSO-UHFFFAOYSA-N
MW431.32 g/mol
LogP4.34
Rot. Bonds5

About 1-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione

1-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione (PubChem CID 123842942) has the molecular formula C22H20Cl2N2O3 and a molecular weight of 431.32 g/mol. Its IUPAC name is 1-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione.

Molecular Properties

Compound Name1-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione
PubChem CID123842942
Molecular FormulaC22H20Cl2N2O3
Molecular Weight431.32 g/mol
Exact Mass430.09
IUPAC Name1-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione
SMILESCCCCN1C(=O)C2(CC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2cc(Cl)ccc21
InChIInChI=1S/C22H20Cl2N2O3/c1-2-3-10-25-18-9-8-16(24)11-17(18)22(20(25)28)12-19(27)26(21(22)29)13-14-4-6-15(23)7-5-14/h4-9,11H,2-3,10,12-13H2,1H3
InChIKeyOTHATVLUBMLCSO-UHFFFAOYSA-N
XLogP4.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-5-chloro-1'-[(3-chlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949678
2-[5-chloro-1'-[(1-methylbenzotriazol-5-yl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949760
tert-butyl 2-[5-chloro-1'-[(4-methylsulfonylphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetate
CID 24828993
2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949481
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
2-[5-chloro-1'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949301
2-[5-chloro-1'-[(2,4-difluorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949680
5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18889511
2-[5-chloro-2,2',5'-trioxo-1'-(pyridin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15950188
2-[5-chloro-2,2',5'-trioxo-1'-(quinolin-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15950022
2-[5-chloro-1'-[(4-methoxy-3-methyl-2-pyridinyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 58017100
5-chloro-3-hydroxy-1-propyl-3-(pyridazin-4-ylmethyl)indol-2-one
CID 122655187

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione?
The IUPAC name of 1-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione (CID 123842942) is 1-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione.
What is the SMILES notation for 1-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione?
The canonical SMILES for 1-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione is CCCCN1C(=O)C2(CC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2cc(Cl)ccc21.
What is the InChIKey of 1-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione?
The InChIKey is OTHATVLUBMLCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3/c1-2-3-10-25-18-9-8-16(24)11-17(18)22(20(25)28)12-19(27)26(21(22)29)13-14-4-6-15(23)7-5-14/h4-9,11H,2-3,10,12-13H2,1H3.
What are the key properties of 1-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione?
1-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione has a molecular weight of 431.32 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione is sourced from PubChem (CID 123842942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).