3-[(1R,3S,3aS,6aR)-6'-chloro-5-(4-chloro-3-nitrophenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

C23H19Cl2N5O6 — CID 100847704

About 3-[(1R,3S,3aS,6aR)-6'-chloro-5-(4-chloro-3-nitrophenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

3-[(1R,3S,3aS,6aR)-6'-chloro-5-(4-chloro-3-nitrophenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 100847704) has the molecular formula C23H19Cl2N5O6 and a molecular weight of 532.34 g/mol. Its IUPAC name is 3-[(1R,3S,3aS,6aR)-6'-chloro-5-(4-chloro-3-nitrophenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(1R,3S,3aS,6aR)-6'-chloro-5-(4-chloro-3-nitrophenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
• PubChem CID: 100847704
• Molecular Formula: C23H19Cl2N5O6
• Molecular Weight: 532.34 g/mol
• Exact Mass: 531.07
• IUPAC Name: 3-[(1R,3S,3aS,6aR)-6'-chloro-5-(4-chloro-3-nitrophenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
• SMILES: Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]21
• InChI: InChI=1S/C23H19Cl2N5O6/c1-9-12(24)5-3-11-19(9)27-22(34)23(11)18-17(14(28-23)6-7-16(26)31)20(32)29(21(18)33)10-2-4-13(25)15(8-10)30(35)36/h2-5,8,14,17-18,28H,6-7H2,1H3,(H2,26,31)(H,27,34)/t14-,17+,18-,23-/m1/s1
• InChIKey: UTOXIFKEGRUGKK-PIJCVIKBSA-N
• XLogP: 2.40
• TPSA: 164.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.34
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S,3aS,6aR)-6'-chloro-5-(4-chloro-3-nitrophenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?

The IUPAC name of 3-[(1R,3S,3aS,6aR)-6'-chloro-5-(4-chloro-3-nitrophenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (CID 100847704) is 3-[(1R,3S,3aS,6aR)-6'-chloro-5-(4-chloro-3-nitrophenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide.

What is the SMILES notation for 3-[(1R,3S,3aS,6aR)-6'-chloro-5-(4-chloro-3-nitrophenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?

The canonical SMILES for 3-[(1R,3S,3aS,6aR)-6'-chloro-5-(4-chloro-3-nitrophenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]21.

What is the InChIKey of 3-[(1R,3S,3aS,6aR)-6'-chloro-5-(4-chloro-3-nitrophenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?

The InChIKey is UTOXIFKEGRUGKK-PIJCVIKBSA-N. The full InChI is InChI=1S/C23H19Cl2N5O6/c1-9-12(24)5-3-11-19(9)27-22(34)23(11)18-17(14(28-23)6-7-16(26)31)20(32)29(21(18)33)10-2-4-13(25)15(8-10)30(35)36/h2-5,8,14,17-18,28H,6-7H2,1H3,(H2,26,31)(H,27,34)/t14-,17+,18-,23-/m1/s1.

What are the key properties of 3-[(1R,3S,3aS,6aR)-6'-chloro-5-(4-chloro-3-nitrophenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?

3-[(1R,3S,3aS,6aR)-6'-chloro-5-(4-chloro-3-nitrophenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide has a molecular weight of 532.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3S,3aS,6aR)-6'-chloro-5-(4-chloro-3-nitrophenyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is sourced from PubChem (CID 100847704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).