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

C21H23ClN2O3S — CID 66633081

IUPAC6-chloro-5'-(2,2-dimethylpropyl)-2-oxo-3'-thiophen-2-ylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
SMILESCC(C)(C)CC1NC(C(=O)O)C(c2cccs2)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C21H23ClN2O3S/c1-20(2,3)10-15-21(12-7-6-11(22)9-13(12)23-19(21)27)16(14-5-4-8-28-14)17(24-15)18(25)26/h4-9,15-17,24H,10H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyMAXLWWZDAMMXMA-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.24
Rot. Bonds3

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

6-chloro-5'-(2,2-dimethylpropyl)-2-oxo-3'-thiophen-2-ylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid (PubChem CID 66633081) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is 6-chloro-5'-(2,2-dimethylpropyl)-2-oxo-3'-thiophen-2-ylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5'-(2,2-dimethylpropyl)-2-oxo-3'-thiophen-2-ylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
PubChem CID66633081
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name6-chloro-5'-(2,2-dimethylpropyl)-2-oxo-3'-thiophen-2-ylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
SMILESCC(C)(C)CC1NC(C(=O)O)C(c2cccs2)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C21H23ClN2O3S/c1-20(2,3)10-15-21(12-7-6-11(22)9-13(12)23-19(21)27)16(14-5-4-8-28-14)17(24-15)18(25)26/h4-9,15-17,24H,10H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyMAXLWWZDAMMXMA-UHFFFAOYSA-N
XLogP4.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-chloro-5'-(2,2-dimethylpropyl)-2-oxo-3'-thiophen-2-ylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-3'-(4-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66632915
6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66625042
6-chloro-5'-(2,2-dimethylpropyl)-3'-(3-iodophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66632730
(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
(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
(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
6-chloro-3'-(4-chlorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 67287374
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-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66632751
6-bromo-3'-(3-bromophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66632492
6-chloro-4'-(3-chlorophenyl)-2'-(2,2-dimethylpropyl)-5'-(4-methylpiperazine-1-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 66632724
(2'R,3'S,5'S)-6-bromo-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 118113771

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5'-(2,2-dimethylpropyl)-2-oxo-3'-thiophen-2-ylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid?
The IUPAC name of 6-chloro-5'-(2,2-dimethylpropyl)-2-oxo-3'-thiophen-2-ylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid (CID 66633081) is 6-chloro-5'-(2,2-dimethylpropyl)-2-oxo-3'-thiophen-2-ylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid.
What is the SMILES notation for 6-chloro-5'-(2,2-dimethylpropyl)-2-oxo-3'-thiophen-2-ylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid?
The canonical SMILES for 6-chloro-5'-(2,2-dimethylpropyl)-2-oxo-3'-thiophen-2-ylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid is CC(C)(C)CC1NC(C(=O)O)C(c2cccs2)C12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of 6-chloro-5'-(2,2-dimethylpropyl)-2-oxo-3'-thiophen-2-ylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid?
The InChIKey is MAXLWWZDAMMXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-20(2,3)10-15-21(12-7-6-11(22)9-13(12)23-19(21)27)16(14-5-4-8-28-14)17(24-15)18(25)26/h4-9,15-17,24H,10H2,1-3H3,(H,23,27)(H,25,26).
What are the key properties of 6-chloro-5'-(2,2-dimethylpropyl)-2-oxo-3'-thiophen-2-ylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid?
6-chloro-5'-(2,2-dimethylpropyl)-2-oxo-3'-thiophen-2-ylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid has a molecular weight of 418.95 g/mol, XLogP of 4.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5'-(2,2-dimethylpropyl)-2-oxo-3'-thiophen-2-ylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid is sourced from PubChem (CID 66633081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).