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

C58H46F4IN8O7- — CID 157271369

IUPAC6-[(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
SMILESO=C1Cc2ccc(/C=C/CCC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2N1.O=C1Nc2cc(/C=C/CCC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)ccc2/C1=C/c1ccc[nH]1.O=Cc1ccc[nH]1.[I-]
InChIInChI=1S/C29H22F2N4O3.C24H19F2N3O3.C5H5NO.HI/c30-24-10-8-19(12-25(24)31)16-35-17-32-15-23(29(35)38)27(36)6-2-1-4-18-7-9-21-22(14-20-5-3-11-33-20)28(37)34-26(21)13-18;25-19-8-6-16(9-20(19)26)13-29-14-27-12-18(24(29)32)22(30)4-2-1-3-15-5-7-17-11-23(31)28-21(17)10-15;7-4-5-2-1-3-6-5;/h1,3-5,7-15,17,33H,2,6,16H2,(H,34,37);1,3,5-10,12,14H,2,4,11,13H2,(H,28,31);1-4,6H;1H/p-1/b4-1+,22-14-;3-1+;;
InChIKeyZKNNBFGAYXEORP-CJCDIEICSA-M
MW1169.95 g/mol
LogP6.64
Rot. Bonds16

About 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

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 (PubChem CID 157271369) has the molecular formula C58H46F4IN8O7- and a molecular weight of 1169.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID157271369
Molecular FormulaC58H46F4IN8O7-
Molecular Weight1169.95 g/mol
Exact Mass1169.25
IUPAC Name6-[(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
SMILESO=C1Cc2ccc(/C=C/CCC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2N1.O=C1Nc2cc(/C=C/CCC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)ccc2/C1=C/c1ccc[nH]1.O=Cc1ccc[nH]1.[I-]
InChIInChI=1S/C29H22F2N4O3.C24H19F2N3O3.C5H5NO.HI/c30-24-10-8-19(12-25(24)31)16-35-17-32-15-23(29(35)38)27(36)6-2-1-4-18-7-9-21-22(14-20-5-3-11-33-20)28(37)34-26(21)13-18;25-19-8-6-16(9-20(19)26)13-29-14-27-12-18(24(29)32)22(30)4-2-1-3-15-5-7-17-11-23(31)28-21(17)10-15;7-4-5-2-1-3-6-5;/h1,3-5,7-15,17,33H,2,6,16H2,(H,34,37);1,3,5-10,12,14H,2,4,11,13H2,(H,28,31);1-4,6H;1H/p-1/b4-1+,22-14-;3-1+;;
InChIKeyZKNNBFGAYXEORP-CJCDIEICSA-M
XLogP6.64
TPSA210.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.95
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
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
(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
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
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]-2,3-dimethyl-5-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyrazole-4-carboxamide
CID 67184026
1-(3,4-difluoro-N-methylanilino)-2-oxo-N-[(E)-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyridine-3-carboxamide
CID 66991088
5-[(E)-5-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)pent-4-enoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
CID 58567529
1-(cyclohexylmethyl)-2-oxo-N-[3-[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]prop-2-enyl]pyridine-3-carboxamide
CID 66991120
1-[(3,4-difluorophenyl)methyl]-N-[4-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]-4-oxobutyl]-2-oxopyridine-3-carboxamide
CID 138628592

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1Cc2ccc(/C=C/CCC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2N1.O=C1Nc2cc(/C=C/CCC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)ccc2/C1=C/c1ccc[nH]1.O=Cc1ccc[nH]1.[I-].
What is the InChIKey of 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?
The InChIKey is ZKNNBFGAYXEORP-CJCDIEICSA-M. The full InChI is InChI=1S/C29H22F2N4O3.C24H19F2N3O3.C5H5NO.HI/c30-24-10-8-19(12-25(24)31)16-35-17-32-15-23(29(35)38)27(36)6-2-1-4-18-7-9-21-22(14-20-5-3-11-33-20)28(37)34-26(21)13-18;25-19-8-6-16(9-20(19)26)13-29-14-27-12-18(24(29)32)22(30)4-2-1-3-15-5-7-17-11-23(31)28-21(17)10-15;7-4-5-2-1-3-6-5;/h1,3-5,7-15,17,33H,2,6,16H2,(H,34,37);1,3,5-10,12,14H,2,4,11,13H2,(H,28,31);1-4,6H;1H/p-1/b4-1+,22-14-;3-1+;;.
What are the key properties of 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?
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 has a molecular weight of 1169.95 g/mol, XLogP of 6.64, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157271369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).