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

C25H23ClN4O6 — CID 2037875

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

3-[(1R,3R,3aR,6aS)-6'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 2037875) has the molecular formula C25H23ClN4O6 and a molecular weight of 510.93 g/mol. Its IUPAC name is 3-[(1R,3R,3aR,6aS)-6'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-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,3R,3aR,6aS)-6'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
• PubChem CID: 2037875
• Molecular Formula: C25H23ClN4O6
• Molecular Weight: 510.93 g/mol
• Exact Mass: 510.13
• IUPAC Name: 3-[(1R,3R,3aR,6aS)-6'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-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(c3ccc4c(c3)OCCO4)C(=O)[C@H]21
• InChI: InChI=1S/C25H23ClN4O6/c1-11-14(26)4-3-13-21(11)28-24(34)25(13)20-19(15(29-25)5-7-18(27)31)22(32)30(23(20)33)12-2-6-16-17(10-12)36-9-8-35-16/h2-4,6,10,15,19-20,29H,5,7-9H2,1H3,(H2,27,31)(H,28,34)/t15-,19-,20+,25+/m1/s1
• InChIKey: VRFOWJNWBITJLS-SDMYACPNSA-N
• XLogP: 1.61
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.93
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,3aR,6aS)-6'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-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,3R,3aR,6aS)-6'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (CID 2037875) is 3-[(1R,3R,3aR,6aS)-6'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-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,3R,3aR,6aS)-6'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-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,3R,3aR,6aS)-6'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-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(c3ccc4c(c3)OCCO4)C(=O)[C@H]21.

What is the InChIKey of 3-[(1R,3R,3aR,6aS)-6'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 VRFOWJNWBITJLS-SDMYACPNSA-N. The full InChI is InChI=1S/C25H23ClN4O6/c1-11-14(26)4-3-13-21(11)28-24(34)25(13)20-19(15(29-25)5-7-18(27)31)22(32)30(23(20)33)12-2-6-16-17(10-12)36-9-8-35-16/h2-4,6,10,15,19-20,29H,5,7-9H2,1H3,(H2,27,31)(H,28,34)/t15-,19-,20+,25+/m1/s1.

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

3-[(1R,3R,3aR,6aS)-6'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 510.93 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3R,3aR,6aS)-6'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 2037875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).