4-[(3S,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-6,6a-dihydro-3aH-pyrrolo[3,2-d][1,3]oxazole]-2'-yl]-3-aminobenzoic acid

C27H21Cl2FN4O4 — CID 129028618

About 4-[(3S,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-6,6a-dihydro-3aH-pyrrolo[3,2-d][1,3]oxazole]-2'-yl]-3-aminobenzoic acid

4-[(3S,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-6,6a-dihydro-3aH-pyrrolo[3,2-d][1,3]oxazole]-2'-yl]-3-aminobenzoic acid (PubChem CID 129028618) has the molecular formula C27H21Cl2FN4O4 and a molecular weight of 555.39 g/mol. Its IUPAC name is 4-[(3S,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-6,6a-dihydro-3aH-pyrrolo[3,2-d][1,3]oxazole]-2'-yl]-3-aminobenzoic acid.

Molecular Properties

• Compound Name: 4-[(3S,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-6,6a-dihydro-3aH-pyrrolo[3,2-d][1,3]oxazole]-2'-yl]-3-aminobenzoic acid
• PubChem CID: 129028618
• Molecular Formula: C27H21Cl2FN4O4
• Molecular Weight: 555.39 g/mol
• Exact Mass: 554.09
• IUPAC Name: 4-[(3S,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-6,6a-dihydro-3aH-pyrrolo[3,2-d][1,3]oxazole]-2'-yl]-3-aminobenzoic acid
• SMILES: CCN1C2OC(c3ccc(C(=O)O)cc3N)=N[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C27H21Cl2FN4O4/c1-2-34-24-22(33-23(38-24)14-8-6-12(25(35)36)10-18(14)31)20(15-4-3-5-17(29)21(15)30)27(34)16-9-7-13(28)11-19(16)32-26(27)37/h3-11,20,22,24H,2,31H2,1H3,(H,32,37)(H,35,36)/t20-,22-,24?,27+/m0/s1
• InChIKey: NVTMFBMZNDAUAM-UXOMFQOJSA-N
• XLogP: 4.85
• TPSA: 117.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.39
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(3S,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-6,6a-dihydro-3aH-pyrrolo[3,2-d][1,3]oxazole]-2'-yl]-3-aminobenzoic acid (CID 129028618) is 4-[(3S,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-6,6a-dihydro-3aH-pyrrolo[3,2-d][1,3]oxazole]-2'-yl]-3-aminobenzoic acid.

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

The canonical SMILES for 4-[(3S,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-6,6a-dihydro-3aH-pyrrolo[3,2-d][1,3]oxazole]-2'-yl]-3-aminobenzoic acid is CCN1C2OC(c3ccc(C(=O)O)cc3N)=N[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of 4-[(3S,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-6,6a-dihydro-3aH-pyrrolo[3,2-d][1,3]oxazole]-2'-yl]-3-aminobenzoic acid?

The InChIKey is NVTMFBMZNDAUAM-UXOMFQOJSA-N. The full InChI is InChI=1S/C27H21Cl2FN4O4/c1-2-34-24-22(33-23(38-24)14-8-6-12(25(35)36)10-18(14)31)20(15-4-3-5-17(29)21(15)30)27(34)16-9-7-13(28)11-19(16)32-26(27)37/h3-11,20,22,24H,2,31H2,1H3,(H,32,37)(H,35,36)/t20-,22-,24?,27+/m0/s1.

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

4-[(3S,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-6,6a-dihydro-3aH-pyrrolo[3,2-d][1,3]oxazole]-2'-yl]-3-aminobenzoic acid has a molecular weight of 555.39 g/mol, XLogP of 4.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-ethyl-2-oxospiro[1H-indole-3,5'-6,6a-dihydro-3aH-pyrrolo[3,2-d][1,3]oxazole]-2'-yl]-3-aminobenzoic acid is sourced from PubChem (CID 129028618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).