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

C59H57F6N7O9 — CID 135302632

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

1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide (PubChem CID 135302632) has the molecular formula C59H57F6N7O9 and a molecular weight of 1122.13 g/mol. Its IUPAC name is 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide
• PubChem CID: 135302632
• Molecular Formula: C59H57F6N7O9
• Molecular Weight: 1122.13 g/mol
• Exact Mass: 1121.41
• IUPAC Name: 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide
• SMILES: CCc1cccc(N(CC)C(=O)Cn2c(C(=O)NC3CCC(C(=O)NCCCCCCNC(=O)c4ccc5c(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/C59H57F6N7O9/c1-3-34-12-11-14-41(28-34)71(4-2)50(73)33-72-46-15-8-7-13-36(46)30-47(72)53(76)68-38-19-16-35(17-20-38)51(74)66-26-9-5-6-10-27-67-52(75)37-18-23-42-45(29-37)57(81-54(42)77)43-24-21-39(69-55(78)58(60,61)62)31-48(43)80-49-32-40(22-25-44(49)57)70-56(79)59(63,64)65/h7-8,11-15,18,21-25,28-32,35,38H,3-6,9-10,16-17,19-20,26-27,33H2,1-2H3,(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,79)
• InChIKey: KSMNSQRCLLPKOP-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 206.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.13
LogP ≤ 5	10.22
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-[[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide?

The IUPAC name of 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide (CID 135302632) is 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide.

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

The canonical SMILES for 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide is CCc1cccc(N(CC)C(=O)Cn2c(C(=O)NC3CCC(C(=O)NCCCCCCNC(=O)c4ccc5c(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-[[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide?

The InChIKey is KSMNSQRCLLPKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H57F6N7O9/c1-3-34-12-11-14-41(28-34)71(4-2)50(73)33-72-46-15-8-7-13-36(46)30-47(72)53(76)68-38-19-16-35(17-20-38)51(74)66-26-9-5-6-10-27-67-52(75)37-18-23-42-45(29-37)57(81-54(42)77)43-24-21-39(69-55(78)58(60,61)62)31-48(43)80-49-32-40(22-25-44(49)57)70-56(79)59(63,64)65/h7-8,11-15,18,21-25,28-32,35,38H,3-6,9-10,16-17,19-20,26-27,33H2,1-2H3,(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,79).

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

1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide has a molecular weight of 1122.13 g/mol, XLogP of 10.22, 18 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-[[1-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide is sourced from PubChem (CID 135302632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).