1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[2-[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-yl]acetyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide

C60H59F6N7O9 — CID 135199595

About 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[2-[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-yl]acetyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide

1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[2-[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-yl]acetyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide (PubChem CID 135199595) has the molecular formula C60H59F6N7O9 and a molecular weight of 1136.16 g/mol. Its IUPAC name is 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[2-[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-yl]acetyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[2-[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-yl]acetyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide
• PubChem CID: 135199595
• Molecular Formula: C60H59F6N7O9
• Molecular Weight: 1136.16 g/mol
• Exact Mass: 1135.43
• IUPAC Name: 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[2-[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-yl]acetyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide
• SMILES: CCc1cccc(N(CC)C(=O)Cn2c(C(=O)NC3CCC(C(=O)NCCCCCCNC(=O)Cc4ccc5c(c4)C4(OC5=O)c5ccc(NC(=O)C(F)(F)F)cc5Oc5cc(NC(=O)C(F)(F)F)ccc54)CC3)cc3ccccc32)c1
• InChI: InChI=1S/C60H59F6N7O9/c1-3-35-12-11-14-42(28-35)72(4-2)52(75)34-73-47-15-8-7-13-38(47)31-48(73)54(77)69-39-19-17-37(18-20-39)53(76)68-27-10-6-5-9-26-67-51(74)30-36-16-23-43-46(29-36)58(82-55(43)78)44-24-21-40(70-56(79)59(61,62)63)32-49(44)81-50-33-41(22-25-45(50)58)71-57(80)60(64,65)66/h7-8,11-16,21-25,28-29,31-33,37,39H,3-6,9-10,17-20,26-27,30,34H2,1-2H3,(H,67,74)(H,68,76)(H,69,77)(H,70,79)(H,71,80)
• InChIKey: JHPQNCVMMOVDGX-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 206.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1136.16
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[2-[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-yl]acetyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide?

The IUPAC name of 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[2-[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-yl]acetyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide (CID 135199595) is 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[2-[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-yl]acetyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide.

What is the SMILES notation for 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[2-[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-yl]acetyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide?

The canonical SMILES for 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[2-[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-yl]acetyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide is CCc1cccc(N(CC)C(=O)Cn2c(C(=O)NC3CCC(C(=O)NCCCCCCNC(=O)Cc4ccc5c(c4)C4(OC5=O)c5ccc(NC(=O)C(F)(F)F)cc5Oc5cc(NC(=O)C(F)(F)F)ccc54)CC3)cc3ccccc32)c1.

What is the InChIKey of 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[2-[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-yl]acetyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide?

The InChIKey is JHPQNCVMMOVDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H59F6N7O9/c1-3-35-12-11-14-42(28-35)72(4-2)52(75)34-73-47-15-8-7-13-38(47)31-48(73)54(77)69-39-19-17-37(18-20-39)53(76)68-27-10-6-5-9-26-67-51(74)30-36-16-23-43-46(29-36)58(82-55(43)78)44-24-21-40(70-56(79)59(61,62)63)32-49(44)81-50-33-41(22-25-45(50)58)71-57(80)60(64,65)66/h7-8,11-16,21-25,28-29,31-33,37,39H,3-6,9-10,17-20,26-27,30,34H2,1-2H3,(H,67,74)(H,68,76)(H,69,77)(H,70,79)(H,71,80).

What are the key properties of 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[2-[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-yl]acetyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide?

1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[2-[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-yl]acetyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide has a molecular weight of 1136.16 g/mol, XLogP of 10.15, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[2-[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-yl]acetyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide is sourced from PubChem (CID 135199595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).