(1S,3S,3aR,6aR)-7'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C32H29ClN4O5 — CID 98454546

About (1S,3S,3aR,6aR)-7'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aR,6aR)-7'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 98454546) has the molecular formula C32H29ClN4O5 and a molecular weight of 585.06 g/mol. Its IUPAC name is (1S,3S,3aR,6aR)-7'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3S,3aR,6aR)-7'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 98454546
• Molecular Formula: C32H29ClN4O5
• Molecular Weight: 585.06 g/mol
• Exact Mass: 584.18
• IUPAC Name: (1S,3S,3aR,6aR)-7'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: COc1ccc(CCN2C(=O)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1OC
• InChI: InChI=1S/C32H29ClN4O5/c1-41-24-11-10-17(14-25(24)42-2)12-13-37-29(38)26-23(15-18-16-34-22-9-4-3-6-19(18)22)36-32(27(26)30(37)39)20-7-5-8-21(33)28(20)35-31(32)40/h3-11,14,16,23,26-27,34,36H,12-13,15H2,1-2H3,(H,35,40)/t23-,26-,27-,32+/m0/s1
• InChIKey: ZOTNKMUIYSXUSK-SRCKZOBQSA-N
• XLogP: 4.04
• TPSA: 112.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.06
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aR)-7'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1S,3S,3aR,6aR)-7'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 98454546) is (1S,3S,3aR,6aR)-7'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

What is the SMILES notation for (1S,3S,3aR,6aR)-7'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1S,3S,3aR,6aR)-7'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is COc1ccc(CCN2C(=O)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1OC.

What is the InChIKey of (1S,3S,3aR,6aR)-7'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is ZOTNKMUIYSXUSK-SRCKZOBQSA-N. The full InChI is InChI=1S/C32H29ClN4O5/c1-41-24-11-10-17(14-25(24)42-2)12-13-37-29(38)26-23(15-18-16-34-22-9-4-3-6-19(18)22)36-32(27(26)30(37)39)20-7-5-8-21(33)28(20)35-31(32)40/h3-11,14,16,23,26-27,34,36H,12-13,15H2,1-2H3,(H,35,40)/t23-,26-,27-,32+/m0/s1.

What are the key properties of (1S,3S,3aR,6aR)-7'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

(1S,3S,3aR,6aR)-7'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 585.06 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aR,6aR)-7'-chloro-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-3-ylmethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 98454546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).