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

C31H26ClN5O4 — CID 98203368

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

N-[4-[(1R,3R,3aR,6aS)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide (PubChem CID 98203368) has the molecular formula C31H26ClN5O4 and a molecular weight of 568.03 g/mol. Its IUPAC name is N-[4-[(1R,3R,3aR,6aS)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-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-[(1R,3R,3aR,6aS)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide
• PubChem CID: 98203368
• Molecular Formula: C31H26ClN5O4
• Molecular Weight: 568.03 g/mol
• Exact Mass: 567.17
• IUPAC Name: N-[4-[(1R,3R,3aR,6aS)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-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](C2=O)[C@]2(N[C@@H]3Cc3c[nH]c4ccccc34)C(=O)Nc3c(C)cc(Cl)cc32)cc1
• InChI: InChI=1S/C31H26ClN5O4/c1-15-11-18(32)13-22-27(15)35-30(41)31(22)26-25(24(36-31)12-17-14-33-23-6-4-3-5-21(17)23)28(39)37(29(26)40)20-9-7-19(8-10-20)34-16(2)38/h3-11,13-14,24-26,33,36H,12H2,1-2H3,(H,34,38)(H,35,41)/t24-,25-,26+,31+/m1/s1
• InChIKey: OYJUFBBZMZEATQ-PCEYSVKOSA-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-[(1R,3R,3aR,6aS)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-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-[(1R,3R,3aR,6aS)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide (CID 98203368) is N-[4-[(1R,3R,3aR,6aS)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-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-[(1R,3R,3aR,6aS)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-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-[(1R,3R,3aR,6aS)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-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](C2=O)[C@]2(N[C@@H]3Cc3c[nH]c4ccccc34)C(=O)Nc3c(C)cc(Cl)cc32)cc1.

What is the InChIKey of N-[4-[(1R,3R,3aR,6aS)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-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 OYJUFBBZMZEATQ-PCEYSVKOSA-N. The full InChI is InChI=1S/C31H26ClN5O4/c1-15-11-18(32)13-22-27(15)35-30(41)31(22)26-25(24(36-31)12-17-14-33-23-6-4-3-5-21(17)23)28(39)37(29(26)40)20-9-7-19(8-10-20)34-16(2)38/h3-11,13-14,24-26,33,36H,12H2,1-2H3,(H,34,38)(H,35,41)/t24-,25-,26+,31+/m1/s1.

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

N-[4-[(1R,3R,3aR,6aS)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-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-[(1R,3R,3aR,6aS)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-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 98203368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).