6-chloro-5'-(2,2-dimethylpropyl)-3'-(3-iodophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid

C23H24ClIN2O3 — CID 66632730

IUPAC6-chloro-5'-(2,2-dimethylpropyl)-3'-(3-iodophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
SMILESCC(C)(C)CC1NC(C(=O)O)C(c2cccc(I)c2)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C23H24ClIN2O3/c1-22(2,3)11-17-23(15-8-7-13(24)10-16(15)26-21(23)30)18(19(27-17)20(28)29)12-5-4-6-14(25)9-12/h4-10,17-19,27H,11H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyNKECSICNZVILER-UHFFFAOYSA-N
MW538.81 g/mol
LogP4.78
Rot. Bonds3

About 6-chloro-5'-(2,2-dimethylpropyl)-3'-(3-iodophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid

6-chloro-5'-(2,2-dimethylpropyl)-3'-(3-iodophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid (PubChem CID 66632730) has the molecular formula C23H24ClIN2O3 and a molecular weight of 538.81 g/mol. Its IUPAC name is 6-chloro-5'-(2,2-dimethylpropyl)-3'-(3-iodophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5'-(2,2-dimethylpropyl)-3'-(3-iodophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
PubChem CID66632730
Molecular FormulaC23H24ClIN2O3
Molecular Weight538.81 g/mol
Exact Mass538.05
IUPAC Name6-chloro-5'-(2,2-dimethylpropyl)-3'-(3-iodophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
SMILESCC(C)(C)CC1NC(C(=O)O)C(c2cccc(I)c2)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C23H24ClIN2O3/c1-22(2,3)11-17-23(15-8-7-13(24)10-16(15)26-21(23)30)18(19(27-17)20(28)29)12-5-4-6-14(25)9-12/h4-10,17-19,27H,11H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyNKECSICNZVILER-UHFFFAOYSA-N
XLogP4.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.81
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66625042
6-chloro-3'-(4-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66632915
(2'R,3'S,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67226735
tert-butyl (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 66625211
6-bromo-3'-(3-bromophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66632492
6-chloro-5'-(2,2-dimethylpropyl)-2-oxo-3'-thiophen-2-ylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66633081
(2'R,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87410021
(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87170397
6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 66632724
6-chloro-3'-(4-chlorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 67287374
(2'S,3R,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(3-hydroxy-3-methylcyclobutyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 123975788
(2'R,3S,4'R,5'R)-4'-(3-bromophenyl)-6-chloro-2'-(2,2-dimethylpropyl)-5'-(morpholine-4-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 59385537

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5'-(2,2-dimethylpropyl)-3'-(3-iodophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid?
The IUPAC name of 6-chloro-5'-(2,2-dimethylpropyl)-3'-(3-iodophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid (CID 66632730) is 6-chloro-5'-(2,2-dimethylpropyl)-3'-(3-iodophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid.
What is the SMILES notation for 6-chloro-5'-(2,2-dimethylpropyl)-3'-(3-iodophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid?
The canonical SMILES for 6-chloro-5'-(2,2-dimethylpropyl)-3'-(3-iodophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid is CC(C)(C)CC1NC(C(=O)O)C(c2cccc(I)c2)C12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of 6-chloro-5'-(2,2-dimethylpropyl)-3'-(3-iodophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid?
The InChIKey is NKECSICNZVILER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClIN2O3/c1-22(2,3)11-17-23(15-8-7-13(24)10-16(15)26-21(23)30)18(19(27-17)20(28)29)12-5-4-6-14(25)9-12/h4-10,17-19,27H,11H2,1-3H3,(H,26,30)(H,28,29).
What are the key properties of 6-chloro-5'-(2,2-dimethylpropyl)-3'-(3-iodophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid?
6-chloro-5'-(2,2-dimethylpropyl)-3'-(3-iodophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid has a molecular weight of 538.81 g/mol, XLogP of 4.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5'-(2,2-dimethylpropyl)-3'-(3-iodophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid is sourced from PubChem (CID 66632730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).