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

C59H59F6N7O9 — CID 142398279

IUPAC1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[hydroxy-[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-yl]methyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide
SMILESCCc1cccc(N(CC)C(=O)Cn2c(C(=O)NC3CCC(C(=O)NCCCCCCNC(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/C59H59F6N7O9/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)37-18-23-43-42(29-37)54(77)81-57(43)44-24-21-39(69-55(78)58(60,61)62)31-48(44)80-49-32-40(22-25-45(49)57)70-56(79)59(63,64)65/h7-8,11-15,18,21-25,28-32,35,38,52,67,75H,3-6,9-10,16-17,19-20,26-27,33H2,1-2H3,(H,66,74)(H,68,76)(H,69,78)(H,70,79)
InChIKeyXWHKJEAJBXAPMJ-UHFFFAOYSA-N
MW1124.15 g/mol
LogP10.07
Rot. Bonds19

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

1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[hydroxy-[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-yl]methyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide (PubChem CID 142398279) has the molecular formula C59H59F6N7O9 and a molecular weight of 1124.15 g/mol. Its IUPAC name is 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[hydroxy-[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-yl]methyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[hydroxy-[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-yl]methyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide
PubChem CID142398279
Molecular FormulaC59H59F6N7O9
Molecular Weight1124.15 g/mol
Exact Mass1123.43
IUPAC Name1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[hydroxy-[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-yl]methyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide
SMILESCCc1cccc(N(CC)C(=O)Cn2c(C(=O)NC3CCC(C(=O)NCCCCCCNC(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/C59H59F6N7O9/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)37-18-23-43-42(29-37)54(77)81-57(43)44-24-21-39(69-55(78)58(60,61)62)31-48(44)80-49-32-40(22-25-45(49)57)70-56(79)59(63,64)65/h7-8,11-15,18,21-25,28-32,35,38,52,67,75H,3-6,9-10,16-17,19-20,26-27,33H2,1-2H3,(H,66,74)(H,68,76)(H,69,78)(H,70,79)
InChIKeyXWHKJEAJBXAPMJ-UHFFFAOYSA-N
XLogP10.07
TPSA209.43 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001124.15
LogP ≤ 510.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

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
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
N-[6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
CID 158405651
6-[[4-[2-[1-[2-(N,3-diethylanilino)-2-oxoethyl]indol-2-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]hexane-1-sulfonic acid
CID 158646042
methyl 4-[[1-[2-(N,2-diethylanilino)-2-oxoethyl]indole-2-carbonyl]amino]cyclohexane-1-carboxylate
CID 146403209
N-ethyl-2-(2-ethylindol-1-yl)-N-(3-ethylphenyl)acetamide
CID 174894433
6-[[4-[[1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrole-2-carbonyl]amino]cyclohexanecarbonyl]amino]hexanoic acid
CID 135199627
4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid
CID 146521305
6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 147086465
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea
CID 3037688
4-[[4-[2-(N-ethyl-4-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146521302
4-[2-(N,3-diethylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 151158966

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[hydroxy-[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-yl]methyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide?
The IUPAC name of 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[hydroxy-[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-yl]methyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide (CID 142398279) is 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[hydroxy-[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-yl]methyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide.
What is the SMILES notation for 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[hydroxy-[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-yl]methyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide?
The canonical SMILES for 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[hydroxy-[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-yl]methyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide is CCc1cccc(N(CC)C(=O)Cn2c(C(=O)NC3CCC(C(=O)NCCCCCCNC(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-[6-[[hydroxy-[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-yl]methyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide?
The InChIKey is XWHKJEAJBXAPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H59F6N7O9/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)37-18-23-43-42(29-37)54(77)81-57(43)44-24-21-39(69-55(78)58(60,61)62)31-48(44)80-49-32-40(22-25-45(49)57)70-56(79)59(63,64)65/h7-8,11-15,18,21-25,28-32,35,38,52,67,75H,3-6,9-10,16-17,19-20,26-27,33H2,1-2H3,(H,66,74)(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-[[hydroxy-[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-yl]methyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide?
1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[hydroxy-[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-yl]methyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide has a molecular weight of 1124.15 g/mol, XLogP of 10.07, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N,3-diethylanilino)-2-oxoethyl]-N-[4-[6-[[hydroxy-[3-oxo-3',6'-bis[(2,2,2-trifluoroacetyl)amino]spiro[2-benzofuran-1,9'-xanthene]-5-yl]methyl]amino]hexylcarbamoyl]cyclohexyl]indole-2-carboxamide is sourced from PubChem (CID 142398279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).