N-[4-[(1S,3S,3aS,6aS)-7'-chloro-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide

C31H26ClN5O4 — CID 98217916

About N-[4-[(1S,3S,3aS,6aS)-7'-chloro-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide

N-[4-[(1S,3S,3aS,6aS)-7'-chloro-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide (PubChem CID 98217916) has the molecular formula C31H26ClN5O4 and a molecular weight of 568.03 g/mol. Its IUPAC name is N-[4-[(1S,3S,3aS,6aS)-7'-chloro-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(1S,3S,3aS,6aS)-7'-chloro-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide
• PubChem CID: 98217916
• Molecular Formula: C31H26ClN5O4
• Molecular Weight: 568.03 g/mol
• Exact Mass: 567.17
• IUPAC Name: N-[4-[(1S,3S,3aS,6aS)-7'-chloro-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@H]3C2=O)cc1
• InChI: InChI=1S/C31H26ClN5O4/c1-15-11-21-27(22(32)12-15)35-30(41)31(21)26-25(24(36-31)13-17-14-33-23-6-4-3-5-20(17)23)28(39)37(29(26)40)19-9-7-18(8-10-19)34-16(2)38/h3-12,14,24-26,33,36H,13H2,1-2H3,(H,34,38)(H,35,41)/t24-,25+,26+,31+/m0/s1
• InChIKey: BVPDGABHJDBZOU-BCVXLEMTSA-N
• XLogP: 4.26
• TPSA: 123.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.03
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,3S,3aS,6aS)-7'-chloro-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(1S,3S,3aS,6aS)-7'-chloro-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide (CID 98217916) is N-[4-[(1S,3S,3aS,6aS)-7'-chloro-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(1S,3S,3aS,6aS)-7'-chloro-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[(1S,3S,3aS,6aS)-7'-chloro-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@H]3C2=O)cc1.

What is the InChIKey of N-[4-[(1S,3S,3aS,6aS)-7'-chloro-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide?

The InChIKey is BVPDGABHJDBZOU-BCVXLEMTSA-N. The full InChI is InChI=1S/C31H26ClN5O4/c1-15-11-21-27(22(32)12-15)35-30(41)31(21)26-25(24(36-31)13-17-14-33-23-6-4-3-5-20(17)23)28(39)37(29(26)40)19-9-7-18(8-10-19)34-16(2)38/h3-12,14,24-26,33,36H,13H2,1-2H3,(H,34,38)(H,35,41)/t24-,25+,26+,31+/m0/s1.

What are the key properties of N-[4-[(1S,3S,3aS,6aS)-7'-chloro-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide?

N-[4-[(1S,3S,3aS,6aS)-7'-chloro-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide has a molecular weight of 568.03 g/mol, XLogP of 4.26, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1S,3S,3aS,6aS)-7'-chloro-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide is sourced from PubChem (CID 98217916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).