2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid

C20H13Cl3N2O5 — CID 15949481

IUPAC2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2(CC(=O)N(Cc3cc(Cl)ccc3Cl)C2=O)c2cc(Cl)ccc21
InChIInChI=1S/C20H13Cl3N2O5/c21-11-1-3-14(23)10(5-11)8-25-16(26)7-20(19(25)30)13-6-12(22)2-4-15(13)24(18(20)29)9-17(27)28/h1-6H,7-9H2,(H,27,28)
InChIKeyVITIJZLHMBHKEV-UHFFFAOYSA-N
MW467.69 g/mol
LogP3.27
Rot. Bonds4

About 2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid

2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid (PubChem CID 15949481) has the molecular formula C20H13Cl3N2O5 and a molecular weight of 467.69 g/mol. Its IUPAC name is 2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
PubChem CID15949481
Molecular FormulaC20H13Cl3N2O5
Molecular Weight467.69 g/mol
Exact Mass465.99
IUPAC Name2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2(CC(=O)N(Cc3cc(Cl)ccc3Cl)C2=O)c2cc(Cl)ccc21
InChIInChI=1S/C20H13Cl3N2O5/c21-11-1-3-14(23)10(5-11)8-25-16(26)7-20(19(25)30)13-6-12(22)2-4-15(13)24(18(20)29)9-17(27)28/h1-6H,7-9H2,(H,27,28)
InChIKeyVITIJZLHMBHKEV-UHFFFAOYSA-N
XLogP3.27
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.69
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-chloro-1'-[(2,4-difluorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949680
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'-[(2-methoxyphenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949301
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'-[(1-methylbenzotriazol-5-yl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949760
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
2-[5-chloro-1'-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 143335585
1-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione
CID 123842942
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-5-[2-(4-chloro-3-pyridinyl)ethyl]-2,2',6-trioxospiro[cycloheptane-1,3'-indole]-1'-yl]acetic acid
CID 143335631
2-(5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid
CID 67497807

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid (CID 15949481) is 2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid is O=C(O)CN1C(=O)C2(CC(=O)N(Cc3cc(Cl)ccc3Cl)C2=O)c2cc(Cl)ccc21.
What is the InChIKey of 2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
The InChIKey is VITIJZLHMBHKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3N2O5/c21-11-1-3-14(23)10(5-11)8-25-16(26)7-20(19(25)30)13-6-12(22)2-4-15(13)24(18(20)29)9-17(27)28/h1-6H,7-9H2,(H,27,28).
What are the key properties of 2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid?
2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid has a molecular weight of 467.69 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid is sourced from PubChem (CID 15949481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).