(1S,3S,3aR,6aS)-7'-chloro-5-(3-methoxypropyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C18H20ClN3O4 — CID 7640752

About (1S,3S,3aR,6aS)-7'-chloro-5-(3-methoxypropyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aR,6aS)-7'-chloro-5-(3-methoxypropyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 7640752) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-7'-chloro-5-(3-methoxypropyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3S,3aR,6aS)-7'-chloro-5-(3-methoxypropyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 7640752
• Molecular Formula: C18H20ClN3O4
• Molecular Weight: 377.83 g/mol
• Exact Mass: 377.11
• IUPAC Name: (1S,3S,3aR,6aS)-7'-chloro-5-(3-methoxypropyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: COCCCN1C(=O)[C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O
• InChI: InChI=1S/C18H20ClN3O4/c1-9-12-13(16(24)22(15(12)23)7-4-8-26-2)18(21-9)10-5-3-6-11(19)14(10)20-17(18)25/h3,5-6,9,12-13,21H,4,7-8H2,1-2H3,(H,20,25)/t9-,12+,13-,18+/m0/s1
• InChIKey: KTHFOQVMKSESOB-XJCNVXQRSA-N
• XLogP: 1.12
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.83
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aS)-7'-chloro-5-(3-methoxypropyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1S,3S,3aR,6aS)-7'-chloro-5-(3-methoxypropyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 7640752) is (1S,3S,3aR,6aS)-7'-chloro-5-(3-methoxypropyl)-1-methylspiro[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,6aS)-7'-chloro-5-(3-methoxypropyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1S,3S,3aR,6aS)-7'-chloro-5-(3-methoxypropyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is COCCCN1C(=O)[C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O.

What is the InChIKey of (1S,3S,3aR,6aS)-7'-chloro-5-(3-methoxypropyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is KTHFOQVMKSESOB-XJCNVXQRSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-9-12-13(16(24)22(15(12)23)7-4-8-26-2)18(21-9)10-5-3-6-11(19)14(10)20-17(18)25/h3,5-6,9,12-13,21H,4,7-8H2,1-2H3,(H,20,25)/t9-,12+,13-,18+/m0/s1.

What are the key properties of (1S,3S,3aR,6aS)-7'-chloro-5-(3-methoxypropyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

(1S,3S,3aR,6aS)-7'-chloro-5-(3-methoxypropyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 377.83 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aR,6aS)-7'-chloro-5-(3-methoxypropyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 7640752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).