methyl (1R,3aS,9bR)-1'-benzyl-8-nitro-2',4-dioxo-3-sulfanylidenespiro[2,9b-dihydrochromeno[3,4-c]pyrrole-1,3'-indole]-3a-carboxylate

C27H19N3O7S — CID 146161921

About methyl (1R,3aS,9bR)-1'-benzyl-8-nitro-2',4-dioxo-3-sulfanylidenespiro[2,9b-dihydrochromeno[3,4-c]pyrrole-1,3'-indole]-3a-carboxylate

methyl (1R,3aS,9bR)-1'-benzyl-8-nitro-2',4-dioxo-3-sulfanylidenespiro[2,9b-dihydrochromeno[3,4-c]pyrrole-1,3'-indole]-3a-carboxylate (PubChem CID 146161921) has the molecular formula C27H19N3O7S and a molecular weight of 529.53 g/mol. Its IUPAC name is methyl (1R,3aS,9bR)-1'-benzyl-8-nitro-2',4-dioxo-3-sulfanylidenespiro[2,9b-dihydrochromeno[3,4-c]pyrrole-1,3'-indole]-3a-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3aS,9bR)-1'-benzyl-8-nitro-2',4-dioxo-3-sulfanylidenespiro[2,9b-dihydrochromeno[3,4-c]pyrrole-1,3'-indole]-3a-carboxylate
• PubChem CID: 146161921
• Molecular Formula: C27H19N3O7S
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.09
• IUPAC Name: methyl (1R,3aS,9bR)-1'-benzyl-8-nitro-2',4-dioxo-3-sulfanylidenespiro[2,9b-dihydrochromeno[3,4-c]pyrrole-1,3'-indole]-3a-carboxylate
• SMILES: COC(=O)[C@]12C(=O)Oc3ccc([N+](=O)[O-])cc3[C@H]1[C@]1(NC2=S)C(=O)N(Cc2ccccc2)c2ccccc21
• InChI: InChI=1S/C27H19N3O7S/c1-36-24(32)26-21(17-13-16(30(34)35)11-12-20(17)37-25(26)33)27(28-22(26)38)18-9-5-6-10-19(18)29(23(27)31)14-15-7-3-2-4-8-15/h2-13,21H,14H2,1H3,(H,28,38)/t21-,26+,27+/m1/s1
• InChIKey: BAODRTGPYXQRJH-AIGMYPEUSA-N
• XLogP: 3.13
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,9bR)-1'-benzyl-8-nitro-2',4-dioxo-3-sulfanylidenespiro[2,9b-dihydrochromeno[3,4-c]pyrrole-1,3'-indole]-3a-carboxylate?

The IUPAC name of methyl (1R,3aS,9bR)-1'-benzyl-8-nitro-2',4-dioxo-3-sulfanylidenespiro[2,9b-dihydrochromeno[3,4-c]pyrrole-1,3'-indole]-3a-carboxylate (CID 146161921) is methyl (1R,3aS,9bR)-1'-benzyl-8-nitro-2',4-dioxo-3-sulfanylidenespiro[2,9b-dihydrochromeno[3,4-c]pyrrole-1,3'-indole]-3a-carboxylate.

What is the SMILES notation for methyl (1R,3aS,9bR)-1'-benzyl-8-nitro-2',4-dioxo-3-sulfanylidenespiro[2,9b-dihydrochromeno[3,4-c]pyrrole-1,3'-indole]-3a-carboxylate?

The canonical SMILES for methyl (1R,3aS,9bR)-1'-benzyl-8-nitro-2',4-dioxo-3-sulfanylidenespiro[2,9b-dihydrochromeno[3,4-c]pyrrole-1,3'-indole]-3a-carboxylate is COC(=O)[C@]12C(=O)Oc3ccc([N+](=O)[O-])cc3[C@H]1[C@]1(NC2=S)C(=O)N(Cc2ccccc2)c2ccccc21.

What is the InChIKey of methyl (1R,3aS,9bR)-1'-benzyl-8-nitro-2',4-dioxo-3-sulfanylidenespiro[2,9b-dihydrochromeno[3,4-c]pyrrole-1,3'-indole]-3a-carboxylate?

The InChIKey is BAODRTGPYXQRJH-AIGMYPEUSA-N. The full InChI is InChI=1S/C27H19N3O7S/c1-36-24(32)26-21(17-13-16(30(34)35)11-12-20(17)37-25(26)33)27(28-22(26)38)18-9-5-6-10-19(18)29(23(27)31)14-15-7-3-2-4-8-15/h2-13,21H,14H2,1H3,(H,28,38)/t21-,26+,27+/m1/s1.

What are the key properties of methyl (1R,3aS,9bR)-1'-benzyl-8-nitro-2',4-dioxo-3-sulfanylidenespiro[2,9b-dihydrochromeno[3,4-c]pyrrole-1,3'-indole]-3a-carboxylate?

methyl (1R,3aS,9bR)-1'-benzyl-8-nitro-2',4-dioxo-3-sulfanylidenespiro[2,9b-dihydrochromeno[3,4-c]pyrrole-1,3'-indole]-3a-carboxylate has a molecular weight of 529.53 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3aS,9bR)-1'-benzyl-8-nitro-2',4-dioxo-3-sulfanylidenespiro[2,9b-dihydrochromeno[3,4-c]pyrrole-1,3'-indole]-3a-carboxylate is sourced from PubChem (CID 146161921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).