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

C47H44AsF5N4O9 — CID 58729387

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

(2,3,4,5,6-pentafluorophenyl) 5-(2,2,3,3,7,8,8-heptamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 58729387) has the molecular formula C47H44AsF5N4O9 and a molecular weight of 978.80 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-(2,2,3,3,7,8,8-heptamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 5-(2,2,3,3,7,8,8-heptamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
• PubChem CID: 58729387
• Molecular Formula: C47H44AsF5N4O9
• Molecular Weight: 978.80 g/mol
• Exact Mass: 978.22
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 5-(2,2,3,3,7,8,8-heptamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
• SMILES: CC1O[As]2(c3cc4[nH]c(C(=O)Oc5c(F)c(F)c(F)c(F)c5F)cc4c4c3N(C(=O)c3cc5c6c(ccc5[nH]3)N(C(=O)OCc3ccccc3)CC6)CC4)(OC1(C)C)OC(C)(C)C(C)(C)O2
• InChI: InChI=1S/C47H44AsF5N4O9/c1-23-45(2,3)64-48(63-23,65-46(4,5)47(6,7)66-48)29-21-31-28(20-33(55-31)43(59)62-41-38(52)36(50)35(49)37(51)39(41)53)26-16-18-57(40(26)29)42(58)32-19-27-25-15-17-56(34(25)14-13-30(27)54-32)44(60)61-22-24-11-9-8-10-12-24/h8-14,19-21,23,54-55H,15-18,22H2,1-7H3
• InChIKey: CNRNHBWPLLDYNQ-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 144.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.80
LogP ≤ 5	8.88
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) 5-(2,2,3,3,7,8,8-heptamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-(2,2,3,3,7,8,8-heptamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 58729387) is (2,3,4,5,6-pentafluorophenyl) 5-(2,2,3,3,7,8,8-heptamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

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

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-(2,2,3,3,7,8,8-heptamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is CC1O[As]2(c3cc4[nH]c(C(=O)Oc5c(F)c(F)c(F)c(F)c5F)cc4c4c3N(C(=O)c3cc5c6c(ccc5[nH]3)N(C(=O)OCc3ccccc3)CC6)CC4)(OC1(C)C)OC(C)(C)C(C)(C)O2.

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

The InChIKey is CNRNHBWPLLDYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44AsF5N4O9/c1-23-45(2,3)64-48(63-23,65-46(4,5)47(6,7)66-48)29-21-31-28(20-33(55-31)43(59)62-41-38(52)36(50)35(49)37(51)39(41)53)26-16-18-57(40(26)29)42(58)32-19-27-25-15-17-56(34(25)14-13-30(27)54-32)44(60)61-22-24-11-9-8-10-12-24/h8-14,19-21,23,54-55H,15-18,22H2,1-7H3.

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

(2,3,4,5,6-pentafluorophenyl) 5-(2,2,3,3,7,8,8-heptamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 978.80 g/mol, XLogP of 8.88, 6 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) 5-(2,2,3,3,7,8,8-heptamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 58729387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).