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

C30H24BrN5O4 — CID 98217911

About N-[4-[(1S,3S,3aR,6aR)-5'-bromo-1-(1H-indol-3-ylmethyl)-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,3aR,6aR)-5'-bromo-1-(1H-indol-3-ylmethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide (PubChem CID 98217911) has the molecular formula C30H24BrN5O4 and a molecular weight of 598.46 g/mol. Its IUPAC name is N-[4-[(1S,3S,3aR,6aR)-5'-bromo-1-(1H-indol-3-ylmethyl)-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,3aR,6aR)-5'-bromo-1-(1H-indol-3-ylmethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide
• PubChem CID: 98217911
• Molecular Formula: C30H24BrN5O4
• Molecular Weight: 598.46 g/mol
• Exact Mass: 597.10
• IUPAC Name: N-[4-[(1S,3S,3aR,6aR)-5'-bromo-1-(1H-indol-3-ylmethyl)-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)Nc5ccc(Br)cc54)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C30H24BrN5O4/c1-15(37)33-18-7-9-19(10-8-18)36-27(38)25-24(12-16-14-32-22-5-3-2-4-20(16)22)35-30(26(25)28(36)39)21-13-17(31)6-11-23(21)34-29(30)40/h2-11,13-14,24-26,32,35H,12H2,1H3,(H,33,37)(H,34,40)/t24-,25-,26-,30+/m0/s1
• InChIKey: MUHQFPCAVDRUGG-VWDBNSKXSA-N
• XLogP: 4.06
• TPSA: 123.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.46
LogP ≤ 5	4.06
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,3aR,6aR)-5'-bromo-1-(1H-indol-3-ylmethyl)-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,3aR,6aR)-5'-bromo-1-(1H-indol-3-ylmethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide (CID 98217911) is N-[4-[(1S,3S,3aR,6aR)-5'-bromo-1-(1H-indol-3-ylmethyl)-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,3aR,6aR)-5'-bromo-1-(1H-indol-3-ylmethyl)-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,3aR,6aR)-5'-bromo-1-(1H-indol-3-ylmethyl)-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)Nc5ccc(Br)cc54)[C@@H]3C2=O)cc1.

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

The InChIKey is MUHQFPCAVDRUGG-VWDBNSKXSA-N. The full InChI is InChI=1S/C30H24BrN5O4/c1-15(37)33-18-7-9-19(10-8-18)36-27(38)25-24(12-16-14-32-22-5-3-2-4-20(16)22)35-30(26(25)28(36)39)21-13-17(31)6-11-23(21)34-29(30)40/h2-11,13-14,24-26,32,35H,12H2,1H3,(H,33,37)(H,34,40)/t24-,25-,26-,30+/m0/s1.

What are the key properties of N-[4-[(1S,3S,3aR,6aR)-5'-bromo-1-(1H-indol-3-ylmethyl)-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,3aR,6aR)-5'-bromo-1-(1H-indol-3-ylmethyl)-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 598.46 g/mol, XLogP of 4.06, 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,3aR,6aR)-5'-bromo-1-(1H-indol-3-ylmethyl)-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 98217911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).