4-[(6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoic acid

C28H23Cl2FN4O3 — CID 129028613

About 4-[(6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoic acid

4-[(6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoic acid (PubChem CID 129028613) has the molecular formula C28H23Cl2FN4O3 and a molecular weight of 553.42 g/mol. Its IUPAC name is 4-[(6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoic acid.

Molecular Properties

• Compound Name: 4-[(6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoic acid
• PubChem CID: 129028613
• Molecular Formula: C28H23Cl2FN4O3
• Molecular Weight: 553.42 g/mol
• Exact Mass: 552.11
• IUPAC Name: 4-[(6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoic acid
• SMILES: CCN1C2CC(c3ccc(C(=O)O)cc3N)=N[C@H]2[C@H](c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C28H23Cl2FN4O3/c1-2-35-22-12-20(15-8-6-13(26(36)37)10-19(15)32)33-25(22)23(16-4-3-5-18(30)24(16)31)28(35)17-9-7-14(29)11-21(17)34-27(28)38/h3-11,22-23,25H,2,12,32H2,1H3,(H,34,38)(H,36,37)/t22?,23-,25+,28?/m0/s1
• InChIKey: YFKHLEHEKZJAAH-OVBKBZFMSA-N
• XLogP: 5.31
• TPSA: 108.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.42
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoic acid?

The IUPAC name of 4-[(6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoic acid (CID 129028613) is 4-[(6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoic acid.

What is the SMILES notation for 4-[(6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoic acid?

The canonical SMILES for 4-[(6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoic acid is CCN1C2CC(c3ccc(C(=O)O)cc3N)=N[C@H]2[C@H](c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of 4-[(6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoic acid?

The InChIKey is YFKHLEHEKZJAAH-OVBKBZFMSA-N. The full InChI is InChI=1S/C28H23Cl2FN4O3/c1-2-35-22-12-20(15-8-6-13(26(36)37)10-19(15)32)33-25(22)23(16-4-3-5-18(30)24(16)31)28(35)17-9-7-14(29)11-21(17)34-27(28)38/h3-11,22-23,25H,2,12,32H2,1H3,(H,34,38)(H,36,37)/t22?,23-,25+,28?/m0/s1.

What are the key properties of 4-[(6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoic acid?

4-[(6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoic acid has a molecular weight of 553.42 g/mol, XLogP of 5.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole]-2'-yl]-3-aminobenzoic acid is sourced from PubChem (CID 129028613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).