[4-[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] acetate

C30H23ClN4O5 — CID 44664487

About [4-[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] acetate

[4-[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] acetate (PubChem CID 44664487) has the molecular formula C30H23ClN4O5 and a molecular weight of 554.99 g/mol. Its IUPAC name is [4-[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] acetate.

Molecular Properties

• Compound Name: [4-[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] acetate
• PubChem CID: 44664487
• Molecular Formula: C30H23ClN4O5
• Molecular Weight: 554.99 g/mol
• Exact Mass: 554.14
• IUPAC Name: [4-[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] acetate
• SMILES: CC(=O)Oc1ccc(N2C(=O)C3C(Cc4c[nH]c5ccccc45)NC4(C(=O)Nc5c(Cl)cccc54)C3C2=O)cc1
• InChI: InChI=1S/C30H23ClN4O5/c1-15(36)40-18-11-9-17(10-12-18)35-27(37)24-23(13-16-14-32-22-8-3-2-5-19(16)22)34-30(25(24)28(35)38)20-6-4-7-21(31)26(20)33-29(30)39/h2-12,14,23-25,32,34H,13H2,1H3,(H,33,39)
• InChIKey: COQOVWCOLFFINH-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 120.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.99
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[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] acetate?

The IUPAC name of [4-[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] acetate (CID 44664487) is [4-[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] acetate.

What is the SMILES notation for [4-[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] acetate?

The canonical SMILES for [4-[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] acetate is CC(=O)Oc1ccc(N2C(=O)C3C(Cc4c[nH]c5ccccc45)NC4(C(=O)Nc5c(Cl)cccc54)C3C2=O)cc1.

What is the InChIKey of [4-[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] acetate?

The InChIKey is COQOVWCOLFFINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN4O5/c1-15(36)40-18-11-9-17(10-12-18)35-27(37)24-23(13-16-14-32-22-8-3-2-5-19(16)22)34-30(25(24)28(35)38)20-6-4-7-21(31)26(20)33-29(30)39/h2-12,14,23-25,32,34H,13H2,1H3,(H,33,39).

What are the key properties of [4-[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] acetate?

[4-[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] acetate has a molecular weight of 554.99 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[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] acetate is sourced from PubChem (CID 44664487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).