Sodium;5-acetyl-1-(4-fluorophenyl)-3H-indol-2-one;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-indole-5-carboxylic acid;1-(4-fluorophenyl)-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3H-indol-2-one;hydroxyazanide;methane
C93H96F5N18NaO13S2 — CID 158466704
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACsodium;5-acetyl-1-(4-fluorophenyl)-3H-indol-2-one;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-indole-5-carboxylic acid;1-(4-fluorophenyl)-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3H-indol-2-one;hydroxyazanide;methane
SMILESC.CC(=O)c1ccc(Nc2ccc(F)cc2)c(N)c1.CC(=O)c1ccc2c(c1)CC(=O)N2c1ccc(F)cc1.CCO.O=C(O)c1ccc2c(c1)CC(=O)N2c1ccc(F)cc1.O=C(c1ccc2c(c1)CC(=O)N2c1ccc(F)cc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.O=C(n1ccnc1)n1ccnc1.[2H]CF.[NH-]O.[Na+]
InChIInChI=1S/C26H24FN5O3S.C16H12FNO2.C15H10FNO3.C14H13FN2O.C11H16N4OS.C7H6N4O.C2H6O.CH3F.CH4.H2NO.Na/c27-19-2-4-20(5-3-19)32-22-6-1-17(13-18(22)14-23(32)33)25(34)31-15-21(16-31)29-8-10-30(11-9-29)26(35)24-28-7-12-36-24;1-10(19)11-2-7-15-12(8-11)9-16(20)18(15)14-5-3-13(17)4-6-14;16-11-2-4-12(5-3-11)17-13-6-1-9(15(19)20)7-10(13)8-14(17)18;1-9(18)10-2-7-14(13(16)8-10)17-12-5-3-11(15)4-6-12;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-2-3;1-2;;1-2;/h1-7,12-13,21H,8-11,14-16H2;2-8H,9H2,1H3;1-7H,8H2,(H,19,20);2-8,17H,16H2,1H3;1,6,9,12H,2-5,7-8H2;1-6H;3H,2H2,1H3;1H3;1H4;1-2H;/q;;;;;;;;;-1;+1/i;;;;;;;1D;;;
InChIKeyHFVLWVGNDKMUHX-MXDNDXKOSA-N
MW1857.02 g/mol
LogP11.25
Rot. Bonds13
About Sodium;5-acetyl-1-(4-fluorophenyl)-3H-indol-2-one;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-indole-5-carboxylic acid;1-(4-fluorophenyl)-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3H-indol-2-one;hydroxyazanide;methane
Sodium;5-acetyl-1-(4-fluorophenyl)-3H-indol-2-one;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-indole-5-carboxylic acid;1-(4-fluorophenyl)-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3H-indol-2-one;hydroxyazanide;methane (PubChem CID 158466704) has the molecular formula C93H96F5N18NaO13S2 and a molecular weight of 1857.02 g/mol. Its IUPAC name is sodium;5-acetyl-1-(4-fluorophenyl)-3H-indol-2-one;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-indole-5-carboxylic acid;1-(4-fluorophenyl)-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3H-indol-2-one;hydroxyazanide;methane.
Molecular Properties
| Compound Name | Sodium;5-acetyl-1-(4-fluorophenyl)-3H-indol-2-one;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-indole-5-carboxylic acid;1-(4-fluorophenyl)-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3H-indol-2-one;hydroxyazanide;methane |
|---|---|
| PubChem CID | 158466704 |
| Molecular Formula | C93H96F5N18NaO13S2 |
| Molecular Weight | 1857.02 g/mol |
| Exact Mass | 1855.67 |
| IUPAC Name | sodium;5-acetyl-1-(4-fluorophenyl)-3H-indol-2-one;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-indole-5-carboxylic acid;1-(4-fluorophenyl)-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3H-indol-2-one;hydroxyazanide;methane |
| SMILES | C.CC(=O)c1ccc(Nc2ccc(F)cc2)c(N)c1.CC(=O)c1ccc2c(c1)CC(=O)N2c1ccc(F)cc1.CCO.O=C(O)c1ccc2c(c1)CC(=O)N2c1ccc(F)cc1.O=C(c1ccc2c(c1)CC(=O)N2c1ccc(F)cc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.O=C(n1ccnc1)n1ccnc1.[2H]CF.[NH-]O.[Na+] |
| InChI | InChI=1S/C26H24FN5O3S.C16H12FNO2.C15H10FNO3.C14H13FN2O.C11H16N4OS.C7H6N4O.C2H6O.CH3F.CH4.H2NO.Na/c27-19-2-4-20(5-3-19)32-22-6-1-17(13-18(22)14-23(32)33)25(34)31-15-21(16-31)29-8-10-30(11-9-29)26(35)24-28-7-12-36-24;1-10(19)11-2-7-15-12(8-11)9-16(20)18(15)14-5-3-13(17)4-6-14;16-11-2-4-12(5-3-11)17-13-6-1-9(15(19)20)7-10(13)8-14(17)18;1-9(18)10-2-7-14(13(16)8-10)17-12-5-3-11(15)4-6-12;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-2-3;1-2;;1-2;/h1-7,12-13,21H,8-11,14-16H2;2-8H,9H2,1H3;1-7H,8H2,(H,19,20);2-8,17H,16H2,1H3;1,6,9,12H,2-5,7-8H2;1-6H;3H,2H2,1H3;1H3;1H4;1-2H;/q;;;;;;;;;-1;+1/i;;;;;;;1D;;; |
| InChIKey | HFVLWVGNDKMUHX-MXDNDXKOSA-N |
| XLogP | 11.25 |
| TPSA | 392.61 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 132 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1857.02 |
| LogP ≤ 5 | 11.25 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Sodium;5-acetyl-1-(4-fluorophenyl)-3H-indol-2-one;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-indole-5-carboxylic acid;1-(4-fluorophenyl)-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3H-indol-2-one;hydroxyazanide;methane?
The IUPAC name of Sodium;5-acetyl-1-(4-fluorophenyl)-3H-indol-2-one;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-indole-5-carboxylic acid;1-(4-fluorophenyl)-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3H-indol-2-one;hydroxyazanide;methane (CID 158466704) is sodium;5-acetyl-1-(4-fluorophenyl)-3H-indol-2-one;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-indole-5-carboxylic acid;1-(4-fluorophenyl)-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3H-indol-2-one;hydroxyazanide;methane.
What is the SMILES notation for Sodium;5-acetyl-1-(4-fluorophenyl)-3H-indol-2-one;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-indole-5-carboxylic acid;1-(4-fluorophenyl)-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3H-indol-2-one;hydroxyazanide;methane?
The canonical SMILES for Sodium;5-acetyl-1-(4-fluorophenyl)-3H-indol-2-one;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-indole-5-carboxylic acid;1-(4-fluorophenyl)-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3H-indol-2-one;hydroxyazanide;methane is C.CC(=O)c1ccc(Nc2ccc(F)cc2)c(N)c1.CC(=O)c1ccc2c(c1)CC(=O)N2c1ccc(F)cc1.CCO.O=C(O)c1ccc2c(c1)CC(=O)N2c1ccc(F)cc1.O=C(c1ccc2c(c1)CC(=O)N2c1ccc(F)cc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.O=C(n1ccnc1)n1ccnc1.[2H]CF.[NH-]O.[Na+].
What is the InChIKey of Sodium;5-acetyl-1-(4-fluorophenyl)-3H-indol-2-one;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-indole-5-carboxylic acid;1-(4-fluorophenyl)-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3H-indol-2-one;hydroxyazanide;methane?
The InChIKey is HFVLWVGNDKMUHX-MXDNDXKOSA-N. The full InChI is InChI=1S/C26H24FN5O3S.C16H12FNO2.C15H10FNO3.C14H13FN2O.C11H16N4OS.C7H6N4O.C2H6O.CH3F.CH4.H2NO.Na/c27-19-2-4-20(5-3-19)32-22-6-1-17(13-18(22)14-23(32)33)25(34)31-15-21(16-31)29-8-10-30(11-9-29)26(35)24-28-7-12-36-24;1-10(19)11-2-7-15-12(8-11)9-16(20)18(15)14-5-3-13(17)4-6-14;16-11-2-4-12(5-3-11)17-13-6-1-9(15(19)20)7-10(13)8-14(17)18;1-9(18)10-2-7-14(13(16)8-10)17-12-5-3-11(15)4-6-12;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-2-3;1-2;;1-2;/h1-7,12-13,21H,8-11,14-16H2;2-8H,9H2,1H3;1-7H,8H2,(H,19,20);2-8,17H,16H2,1H3;1,6,9,12H,2-5,7-8H2;1-6H;3H,2H2,1H3;1H3;1H4;1-2H;/q;;;;;;;;;-1;+1/i;;;;;;;1D;;;.
What are the key properties of Sodium;5-acetyl-1-(4-fluorophenyl)-3H-indol-2-one;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-indole-5-carboxylic acid;1-(4-fluorophenyl)-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3H-indol-2-one;hydroxyazanide;methane?
Sodium;5-acetyl-1-(4-fluorophenyl)-3H-indol-2-one;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-indole-5-carboxylic acid;1-(4-fluorophenyl)-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3H-indol-2-one;hydroxyazanide;methane has a molecular weight of 1857.02 g/mol, XLogP of 11.25, 13 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium;5-acetyl-1-(4-fluorophenyl)-3H-indol-2-one;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;di(imidazol-1-yl)methanone;ethanol;1-(4-fluorophenyl)-2-oxo-3H-indole-5-carboxylic acid;1-(4-fluorophenyl)-5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-3H-indol-2-one;hydroxyazanide;methane is sourced from PubChem (CID 158466704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158466704 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.