ethyl 3-[2-[(Z)-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid

C56H47F4N7O8 — CID 87577579

IUPACethyl 3-[2-[(Z)-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
SMILESCCOC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(/N=C/c4ccc(F)c(C(F)(F)F)c4)cc32)[nH]c2c1C(=O)CCC2.O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(/N=C/c4ccncc4)cc32)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C30H25F4N3O4.C26H22N4O4/c1-2-41-27(39)11-8-18-25(36-24-4-3-5-26(38)28(18)24)14-20-19-13-17(7-10-23(19)37-29(20)40)35-15-16-6-9-22(31)21(12-16)30(32,33)34;31-23-3-1-2-21-25(23)17(5-7-24(32)33)22(29-21)13-19-18-12-16(4-6-20(18)30-26(19)34)28-14-15-8-10-27-11-9-15/h6-7,9-10,12-15,36H,2-5,8,11H2,1H3,(H,37,40);4,6,8-14,29H,1-3,5,7H2,(H,30,34)(H,32,33)/b20-14-,35-15+;19-13-,28-14+
InChIKeyVMCUSJTUPATNML-LGDUABMOSA-N
MW1022.02 g/mol
LogP10.62
Rot. Bonds13

About ethyl 3-[2-[(Z)-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid

ethyl 3-[2-[(Z)-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (PubChem CID 87577579) has the molecular formula C56H47F4N7O8 and a molecular weight of 1022.02 g/mol. Its IUPAC name is ethyl 3-[2-[(Z)-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Nameethyl 3-[2-[(Z)-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
PubChem CID87577579
Molecular FormulaC56H47F4N7O8
Molecular Weight1022.02 g/mol
Exact Mass1021.34
IUPAC Nameethyl 3-[2-[(Z)-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
SMILESCCOC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(/N=C/c4ccc(F)c(C(F)(F)F)c4)cc32)[nH]c2c1C(=O)CCC2.O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(/N=C/c4ccncc4)cc32)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C30H25F4N3O4.C26H22N4O4/c1-2-41-27(39)11-8-18-25(36-24-4-3-5-26(38)28(18)24)14-20-19-13-17(7-10-23(19)37-29(20)40)35-15-16-6-9-22(31)21(12-16)30(32,33)34;31-23-3-1-2-21-25(23)17(5-7-24(32)33)22(29-21)13-19-18-12-16(4-6-20(18)30-26(19)34)28-14-15-8-10-27-11-9-15/h6-7,9-10,12-15,36H,2-5,8,11H2,1H3,(H,37,40);4,6,8-14,29H,1-3,5,7H2,(H,30,34)(H,32,33)/b20-14-,35-15+;19-13-,28-14+
InChIKeyVMCUSJTUPATNML-LGDUABMOSA-N
XLogP10.62
TPSA225.13 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.02
LogP ≤ 510.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[2-[(Z)-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(Z)-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The IUPAC name of ethyl 3-[2-[(Z)-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (CID 87577579) is ethyl 3-[2-[(Z)-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid.
What is the SMILES notation for ethyl 3-[2-[(Z)-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The canonical SMILES for ethyl 3-[2-[(Z)-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid is CCOC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(/N=C/c4ccc(F)c(C(F)(F)F)c4)cc32)[nH]c2c1C(=O)CCC2.O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(/N=C/c4ccncc4)cc32)[nH]c2c1C(=O)CCC2.
What is the InChIKey of ethyl 3-[2-[(Z)-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
The InChIKey is VMCUSJTUPATNML-LGDUABMOSA-N. The full InChI is InChI=1S/C30H25F4N3O4.C26H22N4O4/c1-2-41-27(39)11-8-18-25(36-24-4-3-5-26(38)28(18)24)14-20-19-13-17(7-10-23(19)37-29(20)40)35-15-16-6-9-22(31)21(12-16)30(32,33)34;31-23-3-1-2-21-25(23)17(5-7-24(32)33)22(29-21)13-19-18-12-16(4-6-20(18)30-26(19)34)28-14-15-8-10-27-11-9-15/h6-7,9-10,12-15,36H,2-5,8,11H2,1H3,(H,37,40);4,6,8-14,29H,1-3,5,7H2,(H,30,34)(H,32,33)/b20-14-,35-15+;19-13-,28-14+.
What are the key properties of ethyl 3-[2-[(Z)-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?
ethyl 3-[2-[(Z)-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid has a molecular weight of 1022.02 g/mol, XLogP of 10.62, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(Z)-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoate;3-[4-oxo-2-[(Z)-[2-oxo-5-(pyridin-4-ylmethylideneamino)-1H-indol-3-ylidene]methyl]-1,5,6,7-tetrahydroindol-3-yl]propanoic acid is sourced from PubChem (CID 87577579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).