1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[8-[[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]octylcarbamoyl]cyclohexyl]indole-2-carboxamide

C61H61F6N7O9 — CID 135199660

IUPAC1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[8-[[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]octylcarbamoyl]cyclohexyl]indole-2-carboxamide
SMILESCCc1cccc(N(CC)C(=O)Cn2c(C(=O)NC3CCC(C(=O)NCCCCCCCCNC(=O)c4ccc5c(c4)C(=O)OC54c5ccc(NC(=O)C(F)(F)F)cc5Oc5cc(NC(=O)C(F)(F)F)ccc54)CC3)cc3ccccc32)c1
InChIInChI=1S/C61H61F6N7O9/c1-3-36-14-13-16-43(30-36)73(4-2)52(75)35-74-48-17-10-9-15-38(48)32-49(74)55(78)70-40-21-18-37(19-22-40)53(76)68-28-11-7-5-6-8-12-29-69-54(77)39-20-25-45-44(31-39)56(79)83-59(45)46-26-23-41(71-57(80)60(62,63)64)33-50(46)82-51-34-42(24-27-47(51)59)72-58(81)61(65,66)67/h9-10,13-17,20,23-27,30-34,37,40H,3-8,11-12,18-19,21-22,28-29,35H2,1-2H3,(H,68,76)(H,69,77)(H,70,78)(H,71,80)(H,72,81)
InChIKeyWVAUFGGGXSPSKB-UHFFFAOYSA-N
MW1150.19 g/mol
LogP11.00
Rot. Bonds20

About 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[8-[[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]octylcarbamoyl]cyclohexyl]indole-2-carboxamide

1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[8-[[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]octylcarbamoyl]cyclohexyl]indole-2-carboxamide (PubChem CID 135199660) has the molecular formula C61H61F6N7O9 and a molecular weight of 1150.19 g/mol. Its IUPAC name is 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[8-[[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]octylcarbamoyl]cyclohexyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[8-[[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]octylcarbamoyl]cyclohexyl]indole-2-carboxamide
PubChem CID135199660
Molecular FormulaC61H61F6N7O9
Molecular Weight1150.19 g/mol
Exact Mass1149.44
IUPAC Name1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[8-[[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]octylcarbamoyl]cyclohexyl]indole-2-carboxamide
SMILESCCc1cccc(N(CC)C(=O)Cn2c(C(=O)NC3CCC(C(=O)NCCCCCCCCNC(=O)c4ccc5c(c4)C(=O)OC54c5ccc(NC(=O)C(F)(F)F)cc5Oc5cc(NC(=O)C(F)(F)F)ccc54)CC3)cc3ccccc32)c1
InChIInChI=1S/C61H61F6N7O9/c1-3-36-14-13-16-43(30-36)73(4-2)52(75)35-74-48-17-10-9-15-38(48)32-49(74)55(78)70-40-21-18-37(19-22-40)53(76)68-28-11-7-5-6-8-12-29-69-54(77)39-20-25-45-44(31-39)56(79)83-59(45)46-26-23-41(71-57(80)60(62,63)64)33-50(46)82-51-34-42(24-27-47(51)59)72-58(81)61(65,66)67/h9-10,13-17,20,23-27,30-34,37,40H,3-8,11-12,18-19,21-22,28-29,35H2,1-2H3,(H,68,76)(H,69,77)(H,70,78)(H,71,80)(H,72,81)
InChIKeyWVAUFGGGXSPSKB-UHFFFAOYSA-N
XLogP11.00
TPSA206.27 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001150.19
LogP ≤ 511.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[8-[[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]octylcarbamoyl]cyclohexyl]indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[8-[[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]octylcarbamoyl]cyclohexyl]indole-2-carboxamide?
The IUPAC name of 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[8-[[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]octylcarbamoyl]cyclohexyl]indole-2-carboxamide (CID 135199660) is 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[8-[[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]octylcarbamoyl]cyclohexyl]indole-2-carboxamide.
What is the SMILES notation for 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[8-[[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]octylcarbamoyl]cyclohexyl]indole-2-carboxamide?
The canonical SMILES for 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[8-[[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]octylcarbamoyl]cyclohexyl]indole-2-carboxamide is CCc1cccc(N(CC)C(=O)Cn2c(C(=O)NC3CCC(C(=O)NCCCCCCCCNC(=O)c4ccc5c(c4)C(=O)OC54c5ccc(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-[8-[[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]octylcarbamoyl]cyclohexyl]indole-2-carboxamide?
The InChIKey is WVAUFGGGXSPSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61F6N7O9/c1-3-36-14-13-16-43(30-36)73(4-2)52(75)35-74-48-17-10-9-15-38(48)32-49(74)55(78)70-40-21-18-37(19-22-40)53(76)68-28-11-7-5-6-8-12-29-69-54(77)39-20-25-45-44(31-39)56(79)83-59(45)46-26-23-41(71-57(80)60(62,63)64)33-50(46)82-51-34-42(24-27-47(51)59)72-58(81)61(65,66)67/h9-10,13-17,20,23-27,30-34,37,40H,3-8,11-12,18-19,21-22,28-29,35H2,1-2H3,(H,68,76)(H,69,77)(H,70,78)(H,71,80)(H,72,81).
What are the key properties of 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[8-[[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]octylcarbamoyl]cyclohexyl]indole-2-carboxamide?
1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[8-[[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]octylcarbamoyl]cyclohexyl]indole-2-carboxamide has a molecular weight of 1150.19 g/mol, XLogP of 11.00, 20 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-[8-[[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]octylcarbamoyl]cyclohexyl]indole-2-carboxamide is sourced from PubChem (CID 135199660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).