[4-[(1S,3S,3aR,6aS)-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] acetate

C31H26N4O5 — CID 98170500

About [4-[(1S,3S,3aR,6aS)-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] acetate

[4-[(1S,3S,3aR,6aS)-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] acetate (PubChem CID 98170500) has the molecular formula C31H26N4O5 and a molecular weight of 534.57 g/mol. Its IUPAC name is [4-[(1S,3S,3aR,6aS)-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] acetate.

Molecular Properties

• Compound Name: [4-[(1S,3S,3aR,6aS)-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] acetate
• PubChem CID: 98170500
• Molecular Formula: C31H26N4O5
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.19
• IUPAC Name: [4-[(1S,3S,3aR,6aS)-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] acetate
• SMILES: CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C31H26N4O5/c1-16-6-5-8-22-27(16)33-30(39)31(22)26-25(24(34-31)14-18-15-32-23-9-4-3-7-21(18)23)28(37)35(29(26)38)19-10-12-20(13-11-19)40-17(2)36/h3-13,15,24-26,32,34H,14H2,1-2H3,(H,33,39)/t24-,25+,26-,31+/m0/s1
• InChIKey: MKLPAYLHDZRLPE-GURVGDRESA-N
• XLogP: 3.57
• 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	534.57
LogP ≤ 5	3.57
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-[(1S,3S,3aR,6aS)-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] acetate?

The IUPAC name of [4-[(1S,3S,3aR,6aS)-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] acetate (CID 98170500) is [4-[(1S,3S,3aR,6aS)-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] acetate.

What is the SMILES notation for [4-[(1S,3S,3aR,6aS)-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] acetate?

The canonical SMILES for [4-[(1S,3S,3aR,6aS)-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] acetate is CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)cc1.

What is the InChIKey of [4-[(1S,3S,3aR,6aS)-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] acetate?

The InChIKey is MKLPAYLHDZRLPE-GURVGDRESA-N. The full InChI is InChI=1S/C31H26N4O5/c1-16-6-5-8-22-27(16)33-30(39)31(22)26-25(24(34-31)14-18-15-32-23-9-4-3-7-21(18)23)28(37)35(29(26)38)19-10-12-20(13-11-19)40-17(2)36/h3-13,15,24-26,32,34H,14H2,1-2H3,(H,33,39)/t24-,25+,26-,31+/m0/s1.

What are the key properties of [4-[(1S,3S,3aR,6aS)-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] acetate?

[4-[(1S,3S,3aR,6aS)-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] acetate has a molecular weight of 534.57 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S,3S,3aR,6aS)-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] acetate is sourced from PubChem (CID 98170500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).