(3R,3'R,4'S,6'R,8'S)-6'-(3-chlorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid

C33H24ClIN2O5 — CID 44820530

About (3R,3'R,4'S,6'R,8'S)-6'-(3-chlorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid

(3R,3'R,4'S,6'R,8'S)-6'-(3-chlorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid (PubChem CID 44820530) has the molecular formula C33H24ClIN2O5 and a molecular weight of 690.92 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S)-6'-(3-chlorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid.

Molecular Properties

• Compound Name: (3R,3'R,4'S,6'R,8'S)-6'-(3-chlorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid
• PubChem CID: 44820530
• Molecular Formula: C33H24ClIN2O5
• Molecular Weight: 690.92 g/mol
• Exact Mass: 690.04
• IUPAC Name: (3R,3'R,4'S,6'R,8'S)-6'-(3-chlorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid
• SMILES: O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2C1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(I)cc31)[C@H]2c1cccc(Cl)c1
• InChI: InChI=1S/C33H24ClIN2O5/c34-21-13-7-12-20(16-21)29-33(23-17-22(35)14-15-24(23)36-32(33)41)25(30(38)39)27-31(40)42-28(19-10-5-2-6-11-19)26(37(27)29)18-8-3-1-4-9-18/h1-17,25-29H,(H,36,41)(H,38,39)/t25-,26-,27?,28+,29+,33-/m0/s1
• InChIKey: WWIKDXZEUZDRRL-OHGFINMASA-N
• XLogP: 6.30
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.92
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,6'R,8'S)-6'-(3-chlorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?

The IUPAC name of (3R,3'R,4'S,6'R,8'S)-6'-(3-chlorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid (CID 44820530) is (3R,3'R,4'S,6'R,8'S)-6'-(3-chlorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid.

What is the SMILES notation for (3R,3'R,4'S,6'R,8'S)-6'-(3-chlorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?

The canonical SMILES for (3R,3'R,4'S,6'R,8'S)-6'-(3-chlorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid is O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2C1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(I)cc31)[C@H]2c1cccc(Cl)c1.

What is the InChIKey of (3R,3'R,4'S,6'R,8'S)-6'-(3-chlorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?

The InChIKey is WWIKDXZEUZDRRL-OHGFINMASA-N. The full InChI is InChI=1S/C33H24ClIN2O5/c34-21-13-7-12-20(16-21)29-33(23-17-22(35)14-15-24(23)36-32(33)41)25(30(38)39)27-31(40)42-28(19-10-5-2-6-11-19)26(37(27)29)18-8-3-1-4-9-18/h1-17,25-29H,(H,36,41)(H,38,39)/t25-,26-,27?,28+,29+,33-/m0/s1.

What are the key properties of (3R,3'R,4'S,6'R,8'S)-6'-(3-chlorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?

(3R,3'R,4'S,6'R,8'S)-6'-(3-chlorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid has a molecular weight of 690.92 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,6'R,8'S)-6'-(3-chlorophenyl)-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid is sourced from PubChem (CID 44820530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).