(1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-ylmethyl)-5'-nitrospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C29H21N5O7 — CID 100889114

About (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-ylmethyl)-5'-nitrospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-ylmethyl)-5'-nitrospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 100889114) has the molecular formula C29H21N5O7 and a molecular weight of 551.52 g/mol. Its IUPAC name is (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-ylmethyl)-5'-nitrospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-ylmethyl)-5'-nitrospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 100889114
• Molecular Formula: C29H21N5O7
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.14
• IUPAC Name: (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-ylmethyl)-5'-nitrospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@H]2C(=O)N1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H21N5O7/c35-26-24-21(9-14-12-30-19-4-2-1-3-17(14)19)32-29(18-10-16(34(38)39)5-7-20(18)31-28(29)37)25(24)27(36)33(26)15-6-8-22-23(11-15)41-13-40-22/h1-8,10-12,21,24-25,30,32H,9,13H2,(H,31,37)/t21-,24+,25+,29+/m0/s1
• InChIKey: MSILVXJYXSPKRS-FZYNUTEISA-N
• XLogP: 2.97
• TPSA: 155.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-ylmethyl)-5'-nitrospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-ylmethyl)-5'-nitrospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 100889114) is (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-ylmethyl)-5'-nitrospiro[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,3aS,6aS)-5-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-ylmethyl)-5'-nitrospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-ylmethyl)-5'-nitrospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@H]2C(=O)N1c1ccc2c(c1)OCO2.

What is the InChIKey of (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-ylmethyl)-5'-nitrospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is MSILVXJYXSPKRS-FZYNUTEISA-N. The full InChI is InChI=1S/C29H21N5O7/c35-26-24-21(9-14-12-30-19-4-2-1-3-17(14)19)32-29(18-10-16(34(38)39)5-7-20(18)31-28(29)37)25(24)27(36)33(26)15-6-8-22-23(11-15)41-13-40-22/h1-8,10-12,21,24-25,30,32H,9,13H2,(H,31,37)/t21-,24+,25+,29+/m0/s1.

What are the key properties of (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-ylmethyl)-5'-nitrospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

(1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-ylmethyl)-5'-nitrospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 551.52 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-yl)-1-(1H-indol-3-ylmethyl)-5'-nitrospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 100889114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).