(2,3,4,5,6-pentafluorophenyl) 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C45H48AsF5N4O9 — CID 11949826

About (2,3,4,5,6-pentafluorophenyl) 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

(2,3,4,5,6-pentafluorophenyl) 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 11949826) has the molecular formula C45H48AsF5N4O9 and a molecular weight of 958.81 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
• PubChem CID: 11949826
• Molecular Formula: C45H48AsF5N4O9
• Molecular Weight: 958.81 g/mol
• Exact Mass: 958.26
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3c([As]35(OC(C)(C)C(C)(C)O3)OC(C)(C)C(C)(C)O5)cc3[nH]c(C(=O)Oc5c(F)c(F)c(F)c(F)c5F)cc43)cc21
• InChI: InChI=1S/C45H48AsF5N4O9/c1-41(2,3)60-40(58)54-16-14-21-23-18-28(52-26(23)12-13-30(21)54)38(56)55-17-15-22-24-19-29(39(57)59-37-34(50)32(48)31(47)33(49)35(37)51)53-27(24)20-25(36(22)55)46(61-42(4,5)43(6,7)62-46)63-44(8,9)45(10,11)64-46/h12-13,18-20,52-53H,14-17H2,1-11H3
• InChIKey: TYXSXVXMUJNMPL-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 144.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.81
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 11949826) is (2,3,4,5,6-pentafluorophenyl) 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3c([As]35(OC(C)(C)C(C)(C)O3)OC(C)(C)C(C)(C)O5)cc3[nH]c(C(=O)Oc5c(F)c(F)c(F)c(F)c5F)cc43)cc21.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

The InChIKey is TYXSXVXMUJNMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48AsF5N4O9/c1-41(2,3)60-40(58)54-16-14-21-23-18-28(52-26(23)12-13-30(21)54)38(56)55-17-15-22-24-19-29(39(57)59-37-34(50)32(48)31(47)33(49)35(37)51)53-27(24)20-25(36(22)55)46(61-42(4,5)43(6,7)62-46)63-44(8,9)45(10,11)64-46/h12-13,18-20,52-53H,14-17H2,1-11H3.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

(2,3,4,5,6-pentafluorophenyl) 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 958.81 g/mol, XLogP of 8.87, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 11949826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).