2-[4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]phenyl]acetic acid

C31H30Cl2FN3O4 — CID 66625294

About 2-[4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]phenyl]acetic acid

2-[4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]phenyl]acetic acid (PubChem CID 66625294) has the molecular formula C31H30Cl2FN3O4 and a molecular weight of 598.50 g/mol. Its IUPAC name is 2-[4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]phenyl]acetic acid
• PubChem CID: 66625294
• Molecular Formula: C31H30Cl2FN3O4
• Molecular Weight: 598.50 g/mol
• Exact Mass: 597.16
• IUPAC Name: 2-[4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]phenyl]acetic acid
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(CC(=O)O)cc2)[C@H](c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C31H30Cl2FN3O4/c1-30(2,3)15-23-31(20-12-9-17(32)14-22(20)36-29(31)41)25(19-5-4-6-21(33)26(19)34)27(37-23)28(40)35-18-10-7-16(8-11-18)13-24(38)39/h4-12,14,23,25,27,37H,13,15H2,1-3H3,(H,35,40)(H,36,41)(H,38,39)/t23-,25-,27+,31?/m0/s1
• InChIKey: GLTGUEZQGILHII-FBJACRBTSA-N
• XLogP: 6.15
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.50
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]phenyl]acetic acid?

The IUPAC name of 2-[4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]phenyl]acetic acid (CID 66625294) is 2-[4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]phenyl]acetic acid is CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(CC(=O)O)cc2)[C@H](c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of 2-[4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]phenyl]acetic acid?

The InChIKey is GLTGUEZQGILHII-FBJACRBTSA-N. The full InChI is InChI=1S/C31H30Cl2FN3O4/c1-30(2,3)15-23-31(20-12-9-17(32)14-22(20)36-29(31)41)25(19-5-4-6-21(33)26(19)34)27(37-23)28(40)35-18-10-7-16(8-11-18)13-24(38)39/h4-12,14,23,25,27,37H,13,15H2,1-3H3,(H,35,40)(H,36,41)(H,38,39)/t23-,25-,27+,31?/m0/s1.

What are the key properties of 2-[4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]phenyl]acetic acid?

2-[4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]phenyl]acetic acid has a molecular weight of 598.50 g/mol, XLogP of 6.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 66625294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).