tert-butyl-dimethyl-prop-2-ynoxysilane;methyl 4-amino-2-fluorobenzoate;methyl 4-amino-2-fluoro-5-iodobenzoate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclopropyl-6-fluoroindole-5-carboxylate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-1H-indole-5-carboxylate;methyl 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylate;methyl 2-fluoro-5-iodo-4-[(2,2,2-trifluoroacetyl)amino]benzoate

C86H105F9I2N6O17Si3 — CID 157488758

IUPACtert-butyl-dimethyl-prop-2-ynoxysilane;methyl 4-amino-2-fluorobenzoate;methyl 4-amino-2-fluoro-5-iodobenzoate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclopropyl-6-fluoroindole-5-carboxylate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-1H-indole-5-carboxylate;methyl 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylate;methyl 2-fluoro-5-iodo-4-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESC#CCO[Si](C)(C)C(C)(C)C.COC(=O)c1cc(I)c(N)cc1F.COC(=O)c1cc(I)c(NC(=O)C(F)(F)F)cc1F.COC(=O)c1cc2cc(CO)n(C3CC3)c2cc1F.COC(=O)c1cc2cc(CO[Si](C)(C)C(C)(C)C)[nH]c2cc1F.COC(=O)c1cc2cc(CO[Si](C)(C)C(C)(C)C)n(C3CC3)c2cc1F.COC(=O)c1ccc(N)cc1F
InChIInChI=1S/C20H28FNO3Si.C17H24FNO3Si.C14H14FNO3.C10H6F4INO3.C9H18OSi.C8H7FINO2.C8H8FNO2/c1-20(2,3)26(5,6)25-12-15-9-13-10-16(19(23)24-4)17(21)11-18(13)22(15)14-7-8-14;1-17(2,3)23(5,6)22-10-12-7-11-8-13(16(20)21-4)14(18)9-15(11)19-12;1-19-14(18)11-5-8-4-10(7-17)16(9-2-3-9)13(8)6-12(11)15;1-19-8(17)4-2-6(15)7(3-5(4)11)16-9(18)10(12,13)14;1-7-8-10-11(5,6)9(2,3)4;1-13-8(12)4-2-6(10)7(11)3-5(4)9;1-12-8(11)6-3-2-5(10)4-7(6)9/h9-11,14H,7-8,12H2,1-6H3;7-9,19H,10H2,1-6H3;4-6,9,17H,2-3,7H2,1H3;2-3H,1H3,(H,16,18);1H,8H2,2-6H3;2-3H,11H2,1H3;2-4H,10H2,1H3
InChIKeyBXAGRNSHJFZTBK-UHFFFAOYSA-N
MW2003.86 g/mol
LogP20.79
Rot. Bonds18

About tert-butyl-dimethyl-prop-2-ynoxysilane;methyl 4-amino-2-fluorobenzoate;methyl 4-amino-2-fluoro-5-iodobenzoate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclopropyl-6-fluoroindole-5-carboxylate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-1H-indole-5-carboxylate;methyl 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylate;methyl 2-fluoro-5-iodo-4-[(2,2,2-trifluoroacetyl)amino]benzoate

tert-butyl-dimethyl-prop-2-ynoxysilane;methyl 4-amino-2-fluorobenzoate;methyl 4-amino-2-fluoro-5-iodobenzoate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclopropyl-6-fluoroindole-5-carboxylate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-1H-indole-5-carboxylate;methyl 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylate;methyl 2-fluoro-5-iodo-4-[(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 157488758) has the molecular formula C86H105F9I2N6O17Si3 and a molecular weight of 2003.86 g/mol. Its IUPAC name is tert-butyl-dimethyl-prop-2-ynoxysilane;methyl 4-amino-2-fluorobenzoate;methyl 4-amino-2-fluoro-5-iodobenzoate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclopropyl-6-fluoroindole-5-carboxylate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-1H-indole-5-carboxylate;methyl 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylate;methyl 2-fluoro-5-iodo-4-[(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl-dimethyl-prop-2-ynoxysilane;methyl 4-amino-2-fluorobenzoate;methyl 4-amino-2-fluoro-5-iodobenzoate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclopropyl-6-fluoroindole-5-carboxylate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-1H-indole-5-carboxylate;methyl 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylate;methyl 2-fluoro-5-iodo-4-[(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID157488758
Molecular FormulaC86H105F9I2N6O17Si3
Molecular Weight2003.86 g/mol
Exact Mass2002.48
IUPAC Nametert-butyl-dimethyl-prop-2-ynoxysilane;methyl 4-amino-2-fluorobenzoate;methyl 4-amino-2-fluoro-5-iodobenzoate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclopropyl-6-fluoroindole-5-carboxylate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-1H-indole-5-carboxylate;methyl 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylate;methyl 2-fluoro-5-iodo-4-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESC#CCO[Si](C)(C)C(C)(C)C.COC(=O)c1cc(I)c(N)cc1F.COC(=O)c1cc(I)c(NC(=O)C(F)(F)F)cc1F.COC(=O)c1cc2cc(CO)n(C3CC3)c2cc1F.COC(=O)c1cc2cc(CO[Si](C)(C)C(C)(C)C)[nH]c2cc1F.COC(=O)c1cc2cc(CO[Si](C)(C)C(C)(C)C)n(C3CC3)c2cc1F.COC(=O)c1ccc(N)cc1F
InChIInChI=1S/C20H28FNO3Si.C17H24FNO3Si.C14H14FNO3.C10H6F4INO3.C9H18OSi.C8H7FINO2.C8H8FNO2/c1-20(2,3)26(5,6)25-12-15-9-13-10-16(19(23)24-4)17(21)11-18(13)22(15)14-7-8-14;1-17(2,3)23(5,6)22-10-12-7-11-8-13(16(20)21-4)14(18)9-15(11)19-12;1-19-14(18)11-5-8-4-10(7-17)16(9-2-3-9)13(8)6-12(11)15;1-19-8(17)4-2-6(15)7(3-5(4)11)16-9(18)10(12,13)14;1-7-8-10-11(5,6)9(2,3)4;1-13-8(12)4-2-6(10)7(11)3-5(4)9;1-12-8(11)6-3-2-5(10)4-7(6)9/h9-11,14H,7-8,12H2,1-6H3;7-9,19H,10H2,1-6H3;4-6,9,17H,2-3,7H2,1H3;2-3H,1H3,(H,16,18);1H,8H2,2-6H3;2-3H,11H2,1H3;2-4H,10H2,1H3
InChIKeyBXAGRNSHJFZTBK-UHFFFAOYSA-N
XLogP20.79
TPSA312.51 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002003.86
LogP ≤ 520.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl-dimethyl-prop-2-ynoxysilane;methyl 4-amino-2-fluorobenzoate;methyl 4-amino-2-fluoro-5-iodobenzoate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclopropyl-6-fluoroindole-5-carboxylate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-1H-indole-5-carboxylate;methyl 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylate;methyl 2-fluoro-5-iodo-4-[(2,2,2-trifluoroacetyl)amino]benzoate with MolForge

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Related Compounds

ethanol;9-ethylcarbazole-3-carbaldehyde;(9-ethylcarbazol-3-yl)methanol;(9-ethylcarbazol-3-yl)methyl N-(3-triethoxysilylpropyl)carbamate;N-methylacetamide
CID 157410466
9-ethylcarbazole-3-carbaldehyde;(9-ethylcarbazol-3-yl)methanol;(9-ethylcarbazol-3-yl)methyl N-(3-triethoxysilylpropyl)carbamate;N-methylacetamide
CID 160518649
cesium;3-bromocyclohexene;1-cyclohexyl-2-phenylindole-5-carboxylic acid;ethyl 4-acetamido-3-iodobenzoate;ethyl 4-aminobenzoate;ethyl 1-cyclohex-2-en-1-yl-2-phenylindole-5-carboxylate;ethyl 2-phenyl-1H-indole-5-carboxylate;ethynylbenzene;hydroxide;hydrate
CID 160754646

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-prop-2-ynoxysilane;methyl 4-amino-2-fluorobenzoate;methyl 4-amino-2-fluoro-5-iodobenzoate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclopropyl-6-fluoroindole-5-carboxylate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-1H-indole-5-carboxylate;methyl 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylate;methyl 2-fluoro-5-iodo-4-[(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of tert-butyl-dimethyl-prop-2-ynoxysilane;methyl 4-amino-2-fluorobenzoate;methyl 4-amino-2-fluoro-5-iodobenzoate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclopropyl-6-fluoroindole-5-carboxylate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-1H-indole-5-carboxylate;methyl 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylate;methyl 2-fluoro-5-iodo-4-[(2,2,2-trifluoroacetyl)amino]benzoate (CID 157488758) is tert-butyl-dimethyl-prop-2-ynoxysilane;methyl 4-amino-2-fluorobenzoate;methyl 4-amino-2-fluoro-5-iodobenzoate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclopropyl-6-fluoroindole-5-carboxylate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-1H-indole-5-carboxylate;methyl 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylate;methyl 2-fluoro-5-iodo-4-[(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for tert-butyl-dimethyl-prop-2-ynoxysilane;methyl 4-amino-2-fluorobenzoate;methyl 4-amino-2-fluoro-5-iodobenzoate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclopropyl-6-fluoroindole-5-carboxylate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-1H-indole-5-carboxylate;methyl 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylate;methyl 2-fluoro-5-iodo-4-[(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for tert-butyl-dimethyl-prop-2-ynoxysilane;methyl 4-amino-2-fluorobenzoate;methyl 4-amino-2-fluoro-5-iodobenzoate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclopropyl-6-fluoroindole-5-carboxylate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-1H-indole-5-carboxylate;methyl 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylate;methyl 2-fluoro-5-iodo-4-[(2,2,2-trifluoroacetyl)amino]benzoate is C#CCO[Si](C)(C)C(C)(C)C.COC(=O)c1cc(I)c(N)cc1F.COC(=O)c1cc(I)c(NC(=O)C(F)(F)F)cc1F.COC(=O)c1cc2cc(CO)n(C3CC3)c2cc1F.COC(=O)c1cc2cc(CO[Si](C)(C)C(C)(C)C)[nH]c2cc1F.COC(=O)c1cc2cc(CO[Si](C)(C)C(C)(C)C)n(C3CC3)c2cc1F.COC(=O)c1ccc(N)cc1F.
What is the InChIKey of tert-butyl-dimethyl-prop-2-ynoxysilane;methyl 4-amino-2-fluorobenzoate;methyl 4-amino-2-fluoro-5-iodobenzoate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclopropyl-6-fluoroindole-5-carboxylate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-1H-indole-5-carboxylate;methyl 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylate;methyl 2-fluoro-5-iodo-4-[(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is BXAGRNSHJFZTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO3Si.C17H24FNO3Si.C14H14FNO3.C10H6F4INO3.C9H18OSi.C8H7FINO2.C8H8FNO2/c1-20(2,3)26(5,6)25-12-15-9-13-10-16(19(23)24-4)17(21)11-18(13)22(15)14-7-8-14;1-17(2,3)23(5,6)22-10-12-7-11-8-13(16(20)21-4)14(18)9-15(11)19-12;1-19-14(18)11-5-8-4-10(7-17)16(9-2-3-9)13(8)6-12(11)15;1-19-8(17)4-2-6(15)7(3-5(4)11)16-9(18)10(12,13)14;1-7-8-10-11(5,6)9(2,3)4;1-13-8(12)4-2-6(10)7(11)3-5(4)9;1-12-8(11)6-3-2-5(10)4-7(6)9/h9-11,14H,7-8,12H2,1-6H3;7-9,19H,10H2,1-6H3;4-6,9,17H,2-3,7H2,1H3;2-3H,1H3,(H,16,18);1H,8H2,2-6H3;2-3H,11H2,1H3;2-4H,10H2,1H3.
What are the key properties of tert-butyl-dimethyl-prop-2-ynoxysilane;methyl 4-amino-2-fluorobenzoate;methyl 4-amino-2-fluoro-5-iodobenzoate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclopropyl-6-fluoroindole-5-carboxylate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-1H-indole-5-carboxylate;methyl 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylate;methyl 2-fluoro-5-iodo-4-[(2,2,2-trifluoroacetyl)amino]benzoate?
tert-butyl-dimethyl-prop-2-ynoxysilane;methyl 4-amino-2-fluorobenzoate;methyl 4-amino-2-fluoro-5-iodobenzoate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclopropyl-6-fluoroindole-5-carboxylate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-1H-indole-5-carboxylate;methyl 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylate;methyl 2-fluoro-5-iodo-4-[(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 2003.86 g/mol, XLogP of 20.79, 18 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-prop-2-ynoxysilane;methyl 4-amino-2-fluorobenzoate;methyl 4-amino-2-fluoro-5-iodobenzoate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclopropyl-6-fluoroindole-5-carboxylate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-1H-indole-5-carboxylate;methyl 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylate;methyl 2-fluoro-5-iodo-4-[(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 157488758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).