N-[4-[(1S,3R,3aR,6aS)-7'-chloro-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

C30H24ClN5O4 — CID 98204223

About N-[4-[(1S,3R,3aR,6aS)-7'-chloro-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,3R,3aR,6aS)-7'-chloro-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 98204223) has the molecular formula C30H24ClN5O4 and a molecular weight of 554.01 g/mol. Its IUPAC name is N-[4-[(1S,3R,3aR,6aS)-7'-chloro-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,3R,3aR,6aS)-7'-chloro-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: 98204223
• Molecular Formula: C30H24ClN5O4
• Molecular Weight: 554.01 g/mol
• Exact Mass: 553.15
• IUPAC Name: N-[4-[(1S,3R,3aR,6aS)-7'-chloro-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)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C30H24ClN5O4/c1-15(37)33-17-9-11-18(12-10-17)36-27(38)24-23(13-16-14-32-22-8-3-2-5-19(16)22)35-30(25(24)28(36)39)20-6-4-7-21(31)26(20)34-29(30)40/h2-12,14,23-25,32,35H,13H2,1H3,(H,33,37)(H,34,40)/t23-,24+,25-,30-/m0/s1
• InChIKey: VKCGAKGSUZPTSS-SODQHWRNSA-N
• XLogP: 3.95
• 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	554.01
LogP ≤ 5	3.95
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,3R,3aR,6aS)-7'-chloro-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,3R,3aR,6aS)-7'-chloro-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 98204223) is N-[4-[(1S,3R,3aR,6aS)-7'-chloro-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,3R,3aR,6aS)-7'-chloro-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,3R,3aR,6aS)-7'-chloro-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)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1.

What is the InChIKey of N-[4-[(1S,3R,3aR,6aS)-7'-chloro-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 VKCGAKGSUZPTSS-SODQHWRNSA-N. The full InChI is InChI=1S/C30H24ClN5O4/c1-15(37)33-17-9-11-18(12-10-17)36-27(38)24-23(13-16-14-32-22-8-3-2-5-19(16)22)35-30(25(24)28(36)39)20-6-4-7-21(31)26(20)34-29(30)40/h2-12,14,23-25,32,35H,13H2,1H3,(H,33,37)(H,34,40)/t23-,24+,25-,30-/m0/s1.

What are the key properties of N-[4-[(1S,3R,3aR,6aS)-7'-chloro-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,3R,3aR,6aS)-7'-chloro-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 554.01 g/mol, XLogP of 3.95, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1S,3R,3aR,6aS)-7'-chloro-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 98204223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).