tert-butyl 4-[4-[(E)-1-[3-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;tert-butyl 4-(4-iodophenoxy)butanoate;2-[[3-fluoro-5-(4,4,4-trifluorobut-1-ynyl)indazol-1-yl]methoxy]ethyl-trimethylsilane

C68H86F5IN4O8Si2 — CID 157104040

IUPACtert-butyl 4-[4-[(E)-1-[3-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;tert-butyl 4-(4-iodophenoxy)butanoate;2-[[3-fluoro-5-(4,4,4-trifluorobut-1-ynyl)indazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCC(C)(C)OC(=O)CCCOc1ccc(I)cc1.CC/C(=C(/c1ccc(OCCCC(=O)OC(C)(C)C)cc1)c1ccc2c(c1)c(F)nn2COCC[Si](C)(C)C)c1ccccc1.C[Si](C)(C)CCOCn1nc(F)c2cc(C#CCC(F)(F)F)ccc21
InChIInChI=1S/C37H47FN2O4Si.C17H20F4N2OSi.C14H19IO3/c1-8-31(27-13-10-9-11-14-27)35(28-16-19-30(20-17-28)43-22-12-15-34(41)44-37(2,3)4)29-18-21-33-32(25-29)36(38)39-40(33)26-42-23-24-45(5,6)7;1-25(2,3)10-9-24-12-23-15-7-6-13(5-4-8-17(19,20)21)11-14(15)16(18)22-23;1-14(2,3)18-13(16)5-4-10-17-12-8-6-11(15)7-9-12/h9-11,13-14,16-21,25H,8,12,15,22-24,26H2,1-7H3;6-7,11H,8-10,12H2,1-3H3;6-9H,4-5,10H2,1-3H3/b35-31+;;
InChIKeyAGCGNYAXGWSBKR-XOIGBLJDSA-N
MW1365.52 g/mol
LogP17.94
Rot. Bonds24

About tert-butyl 4-[4-[(E)-1-[3-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;tert-butyl 4-(4-iodophenoxy)butanoate;2-[[3-fluoro-5-(4,4,4-trifluorobut-1-ynyl)indazol-1-yl]methoxy]ethyl-trimethylsilane

tert-butyl 4-[4-[(E)-1-[3-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;tert-butyl 4-(4-iodophenoxy)butanoate;2-[[3-fluoro-5-(4,4,4-trifluorobut-1-ynyl)indazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 157104040) has the molecular formula C68H86F5IN4O8Si2 and a molecular weight of 1365.52 g/mol. Its IUPAC name is tert-butyl 4-[4-[(E)-1-[3-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;tert-butyl 4-(4-iodophenoxy)butanoate;2-[[3-fluoro-5-(4,4,4-trifluorobut-1-ynyl)indazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Nametert-butyl 4-[4-[(E)-1-[3-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;tert-butyl 4-(4-iodophenoxy)butanoate;2-[[3-fluoro-5-(4,4,4-trifluorobut-1-ynyl)indazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID157104040
Molecular FormulaC68H86F5IN4O8Si2
Molecular Weight1365.52 g/mol
Exact Mass1364.49
IUPAC Nametert-butyl 4-[4-[(E)-1-[3-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;tert-butyl 4-(4-iodophenoxy)butanoate;2-[[3-fluoro-5-(4,4,4-trifluorobut-1-ynyl)indazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCC(C)(C)OC(=O)CCCOc1ccc(I)cc1.CC/C(=C(/c1ccc(OCCCC(=O)OC(C)(C)C)cc1)c1ccc2c(c1)c(F)nn2COCC[Si](C)(C)C)c1ccccc1.C[Si](C)(C)CCOCn1nc(F)c2cc(C#CCC(F)(F)F)ccc21
InChIInChI=1S/C37H47FN2O4Si.C17H20F4N2OSi.C14H19IO3/c1-8-31(27-13-10-9-11-14-27)35(28-16-19-30(20-17-28)43-22-12-15-34(41)44-37(2,3)4)29-18-21-33-32(25-29)36(38)39-40(33)26-42-23-24-45(5,6)7;1-25(2,3)10-9-24-12-23-15-7-6-13(5-4-8-17(19,20)21)11-14(15)16(18)22-23;1-14(2,3)18-13(16)5-4-10-17-12-8-6-11(15)7-9-12/h9-11,13-14,16-21,25H,8,12,15,22-24,26H2,1-7H3;6-7,11H,8-10,12H2,1-3H3;6-9H,4-5,10H2,1-3H3/b35-31+;;
InChIKeyAGCGNYAXGWSBKR-XOIGBLJDSA-N
XLogP17.94
TPSA125.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001365.52
LogP ≤ 517.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[(E)-1-[3-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;tert-butyl 4-(4-iodophenoxy)butanoate;2-[[3-fluoro-5-(4,4,4-trifluorobut-1-ynyl)indazol-1-yl]methoxy]ethyl-trimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[4-[1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate
CID 175353524
5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid
CID 57495793
3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 67686127
tert-butyl 4-[5-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]pyrimidin-2-yl]oxybutanoate
CID 158265946
1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine
CID 67686022
1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine
CID 10699116
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
2-[4-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl hydrogen carbonate
CID 134544039
7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-pyrrolidin-1-ylheptan-1-one
CID 147416727
tert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate
CID 54577000
1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
CID 67653107
tert-butyl 7-[6-[[3-bromo-4-carbamoyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]hept-6-ynoate
CID 168945681

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(E)-1-[3-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;tert-butyl 4-(4-iodophenoxy)butanoate;2-[[3-fluoro-5-(4,4,4-trifluorobut-1-ynyl)indazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of tert-butyl 4-[4-[(E)-1-[3-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;tert-butyl 4-(4-iodophenoxy)butanoate;2-[[3-fluoro-5-(4,4,4-trifluorobut-1-ynyl)indazol-1-yl]methoxy]ethyl-trimethylsilane (CID 157104040) is tert-butyl 4-[4-[(E)-1-[3-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;tert-butyl 4-(4-iodophenoxy)butanoate;2-[[3-fluoro-5-(4,4,4-trifluorobut-1-ynyl)indazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for tert-butyl 4-[4-[(E)-1-[3-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;tert-butyl 4-(4-iodophenoxy)butanoate;2-[[3-fluoro-5-(4,4,4-trifluorobut-1-ynyl)indazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for tert-butyl 4-[4-[(E)-1-[3-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;tert-butyl 4-(4-iodophenoxy)butanoate;2-[[3-fluoro-5-(4,4,4-trifluorobut-1-ynyl)indazol-1-yl]methoxy]ethyl-trimethylsilane is CC(C)(C)OC(=O)CCCOc1ccc(I)cc1.CC/C(=C(/c1ccc(OCCCC(=O)OC(C)(C)C)cc1)c1ccc2c(c1)c(F)nn2COCC[Si](C)(C)C)c1ccccc1.C[Si](C)(C)CCOCn1nc(F)c2cc(C#CCC(F)(F)F)ccc21.
What is the InChIKey of tert-butyl 4-[4-[(E)-1-[3-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;tert-butyl 4-(4-iodophenoxy)butanoate;2-[[3-fluoro-5-(4,4,4-trifluorobut-1-ynyl)indazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is AGCGNYAXGWSBKR-XOIGBLJDSA-N. The full InChI is InChI=1S/C37H47FN2O4Si.C17H20F4N2OSi.C14H19IO3/c1-8-31(27-13-10-9-11-14-27)35(28-16-19-30(20-17-28)43-22-12-15-34(41)44-37(2,3)4)29-18-21-33-32(25-29)36(38)39-40(33)26-42-23-24-45(5,6)7;1-25(2,3)10-9-24-12-23-15-7-6-13(5-4-8-17(19,20)21)11-14(15)16(18)22-23;1-14(2,3)18-13(16)5-4-10-17-12-8-6-11(15)7-9-12/h9-11,13-14,16-21,25H,8,12,15,22-24,26H2,1-7H3;6-7,11H,8-10,12H2,1-3H3;6-9H,4-5,10H2,1-3H3/b35-31+;;.
What are the key properties of tert-butyl 4-[4-[(E)-1-[3-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;tert-butyl 4-(4-iodophenoxy)butanoate;2-[[3-fluoro-5-(4,4,4-trifluorobut-1-ynyl)indazol-1-yl]methoxy]ethyl-trimethylsilane?
tert-butyl 4-[4-[(E)-1-[3-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;tert-butyl 4-(4-iodophenoxy)butanoate;2-[[3-fluoro-5-(4,4,4-trifluorobut-1-ynyl)indazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 1365.52 g/mol, XLogP of 17.94, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(E)-1-[3-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]butanoate;tert-butyl 4-(4-iodophenoxy)butanoate;2-[[3-fluoro-5-(4,4,4-trifluorobut-1-ynyl)indazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 157104040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).