ethanol;1-methylimidazole-2-carbaldehyde;(3E)-3-[(1-methylimidazol-2-yl)methylidene]-6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1H-indol-2-one;6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1,3-dihydroindol-2-one

C62H54F6N8O8 — CID 159240811

IUPACethanol;1-methylimidazole-2-carbaldehyde;(3E)-3-[(1-methylimidazol-2-yl)methylidene]-6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1H-indol-2-one;6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1,3-dihydroindol-2-one
SMILESCCO.Cn1ccnc1/C=C1/C(=O)Nc2cc(/C=C/CCC(=O)c3cccn(Cc4cc(F)c(F)c(F)c4)c3=O)ccc21.Cn1ccnc1C=O.O=C1Cc2ccc(/C=C/CCC(=O)c3cccn(Cc4cc(F)c(F)c(F)c4)c3=O)cc2N1
InChIInChI=1S/C30H23F3N4O3.C25H19F3N2O3.C5H6N2O.C2H6O/c1-36-12-10-34-27(36)16-22-20-9-8-18(15-25(20)35-29(22)39)5-2-3-7-26(38)21-6-4-11-37(30(21)40)17-19-13-23(31)28(33)24(32)14-19;26-19-10-16(11-20(27)24(19)28)14-30-9-3-5-18(25(30)33)22(31)6-2-1-4-15-7-8-17-13-23(32)29-21(17)12-15;1-7-3-2-6-5(7)4-8;1-2-3/h2,4-6,8-16H,3,7,17H2,1H3,(H,35,39);1,3-5,7-12H,2,6,13-14H2,(H,29,32);2-4H,1H3;3H,2H2,1H3/b5-2+,22-16+;4-1+;;
InChIKeyKUBLMHPCIIVDTH-SETZHOIWSA-N
MW1153.15 g/mol
LogP9.93
Rot. Bonds16

About ethanol;1-methylimidazole-2-carbaldehyde;(3E)-3-[(1-methylimidazol-2-yl)methylidene]-6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1H-indol-2-one;6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1,3-dihydroindol-2-one

ethanol;1-methylimidazole-2-carbaldehyde;(3E)-3-[(1-methylimidazol-2-yl)methylidene]-6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1H-indol-2-one;6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1,3-dihydroindol-2-one (PubChem CID 159240811) has the molecular formula C62H54F6N8O8 and a molecular weight of 1153.15 g/mol. Its IUPAC name is ethanol;1-methylimidazole-2-carbaldehyde;(3E)-3-[(1-methylimidazol-2-yl)methylidene]-6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1H-indol-2-one;6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Nameethanol;1-methylimidazole-2-carbaldehyde;(3E)-3-[(1-methylimidazol-2-yl)methylidene]-6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1H-indol-2-one;6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1,3-dihydroindol-2-one
PubChem CID159240811
Molecular FormulaC62H54F6N8O8
Molecular Weight1153.15 g/mol
Exact Mass1152.40
IUPAC Nameethanol;1-methylimidazole-2-carbaldehyde;(3E)-3-[(1-methylimidazol-2-yl)methylidene]-6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1H-indol-2-one;6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1,3-dihydroindol-2-one
SMILESCCO.Cn1ccnc1/C=C1/C(=O)Nc2cc(/C=C/CCC(=O)c3cccn(Cc4cc(F)c(F)c(F)c4)c3=O)ccc21.Cn1ccnc1C=O.O=C1Cc2ccc(/C=C/CCC(=O)c3cccn(Cc4cc(F)c(F)c(F)c4)c3=O)cc2N1
InChIInChI=1S/C30H23F3N4O3.C25H19F3N2O3.C5H6N2O.C2H6O/c1-36-12-10-34-27(36)16-22-20-9-8-18(15-25(20)35-29(22)39)5-2-3-7-26(38)21-6-4-11-37(30(21)40)17-19-13-23(31)28(33)24(32)14-19;26-19-10-16(11-20(27)24(19)28)14-30-9-3-5-18(25(30)33)22(31)6-2-1-4-15-7-8-17-13-23(32)29-21(17)12-15;1-7-3-2-6-5(7)4-8;1-2-3/h2,4-6,8-16H,3,7,17H2,1H3,(H,35,39);1,3-5,7-12H,2,6,13-14H2,(H,29,32);2-4H,1H3;3H,2H2,1H3/b5-2+,22-16+;4-1+;;
InChIKeyKUBLMHPCIIVDTH-SETZHOIWSA-N
XLogP9.93
TPSA209.28 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.15
LogP ≤ 59.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]-1,3-dihydroindol-2-one;(3Z)-6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one;1H-pyrrole-2-carbaldehyde;iodide
CID 157271369
(3Z)-6-[(E)-5-[4-[(3,4-difluorophenyl)methyl]-3-oxopyrazin-2-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 58567523
ethene;6-[4-oxo-4-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]butoxy]-1,3-dihydroindol-2-one
CID 159651260
1-[(3,4-difluorophenyl)methyl]-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-2-oxopyridine-3-carboxamide
CID 127048957
(3Z)-6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidin-5-yl]-5-oxopent-1-enyl]-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one
CID 58567714
(3Z)-6-[(E)-5-[1-(3,4-difluoroanilino)-2-oxo-3-pyridinyl]-5-oxopent-1-enyl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 58499296
2-oxo-N-[(E,1S)-3-(2-oxo-1,3-dihydroindol-5-yl)-1-phenylprop-2-enyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
CID 157110199
N-[(E)-3-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-1-[(3-methylimidazol-4-yl)methyl]-2-oxopyridine-3-carboxamide
CID 66991268
3-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one
CID 58499196
1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[(5-methyl-1H-imidazol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
CID 57464964
1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
CID 67185162
1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[[4-(methylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
CID 143926279

Frequently Asked Questions

What is the IUPAC name of ethanol;1-methylimidazole-2-carbaldehyde;(3E)-3-[(1-methylimidazol-2-yl)methylidene]-6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1H-indol-2-one;6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1,3-dihydroindol-2-one?
The IUPAC name of ethanol;1-methylimidazole-2-carbaldehyde;(3E)-3-[(1-methylimidazol-2-yl)methylidene]-6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1H-indol-2-one;6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1,3-dihydroindol-2-one (CID 159240811) is ethanol;1-methylimidazole-2-carbaldehyde;(3E)-3-[(1-methylimidazol-2-yl)methylidene]-6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1H-indol-2-one;6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for ethanol;1-methylimidazole-2-carbaldehyde;(3E)-3-[(1-methylimidazol-2-yl)methylidene]-6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1H-indol-2-one;6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1,3-dihydroindol-2-one?
The canonical SMILES for ethanol;1-methylimidazole-2-carbaldehyde;(3E)-3-[(1-methylimidazol-2-yl)methylidene]-6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1H-indol-2-one;6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1,3-dihydroindol-2-one is CCO.Cn1ccnc1/C=C1/C(=O)Nc2cc(/C=C/CCC(=O)c3cccn(Cc4cc(F)c(F)c(F)c4)c3=O)ccc21.Cn1ccnc1C=O.O=C1Cc2ccc(/C=C/CCC(=O)c3cccn(Cc4cc(F)c(F)c(F)c4)c3=O)cc2N1.
What is the InChIKey of ethanol;1-methylimidazole-2-carbaldehyde;(3E)-3-[(1-methylimidazol-2-yl)methylidene]-6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1H-indol-2-one;6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1,3-dihydroindol-2-one?
The InChIKey is KUBLMHPCIIVDTH-SETZHOIWSA-N. The full InChI is InChI=1S/C30H23F3N4O3.C25H19F3N2O3.C5H6N2O.C2H6O/c1-36-12-10-34-27(36)16-22-20-9-8-18(15-25(20)35-29(22)39)5-2-3-7-26(38)21-6-4-11-37(30(21)40)17-19-13-23(31)28(33)24(32)14-19;26-19-10-16(11-20(27)24(19)28)14-30-9-3-5-18(25(30)33)22(31)6-2-1-4-15-7-8-17-13-23(32)29-21(17)12-15;1-7-3-2-6-5(7)4-8;1-2-3/h2,4-6,8-16H,3,7,17H2,1H3,(H,35,39);1,3-5,7-12H,2,6,13-14H2,(H,29,32);2-4H,1H3;3H,2H2,1H3/b5-2+,22-16+;4-1+;;.
What are the key properties of ethanol;1-methylimidazole-2-carbaldehyde;(3E)-3-[(1-methylimidazol-2-yl)methylidene]-6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1H-indol-2-one;6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1,3-dihydroindol-2-one?
ethanol;1-methylimidazole-2-carbaldehyde;(3E)-3-[(1-methylimidazol-2-yl)methylidene]-6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1H-indol-2-one;6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1,3-dihydroindol-2-one has a molecular weight of 1153.15 g/mol, XLogP of 9.93, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;1-methylimidazole-2-carbaldehyde;(3E)-3-[(1-methylimidazol-2-yl)methylidene]-6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1H-indol-2-one;6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 159240811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).