tert-butyl (1S,2S,4R)-1'-acetyl-5'-fluoro-2'-oxo-4-tri(propan-2-yl)silylspiro[cyclopentane-2,3'-indole]-1-carboxylate

C28H42FNO4Si — CID 154716078

IUPACtert-butyl (1S,2S,4R)-1'-acetyl-5'-fluoro-2'-oxo-4-tri(propan-2-yl)silylspiro[cyclopentane-2,3'-indole]-1-carboxylate
SMILESCC(=O)N1C(=O)[C@]2(C[C@H]([Si](C(C)C)(C(C)C)C(C)C)C[C@@H]2C(=O)OC(C)(C)C)c2cc(F)ccc21
InChIInChI=1S/C28H42FNO4Si/c1-16(2)35(17(3)4,18(5)6)21-14-23(25(32)34-27(8,9)10)28(15-21)22-13-20(29)11-12-24(22)30(19(7)31)26(28)33/h11-13,16-18,21,23H,14-15H2,1-10H3/t21-,23-,28-/m1/s1
InChIKeyVETHUGHYHOKWLJ-MOSBNWHCSA-N
MW503.73 g/mol
LogP6.76
Rot. Bonds5

About tert-butyl (1S,2S,4R)-1'-acetyl-5'-fluoro-2'-oxo-4-tri(propan-2-yl)silylspiro[cyclopentane-2,3'-indole]-1-carboxylate

tert-butyl (1S,2S,4R)-1'-acetyl-5'-fluoro-2'-oxo-4-tri(propan-2-yl)silylspiro[cyclopentane-2,3'-indole]-1-carboxylate (PubChem CID 154716078) has the molecular formula C28H42FNO4Si and a molecular weight of 503.73 g/mol. Its IUPAC name is tert-butyl (1S,2S,4R)-1'-acetyl-5'-fluoro-2'-oxo-4-tri(propan-2-yl)silylspiro[cyclopentane-2,3'-indole]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,4R)-1'-acetyl-5'-fluoro-2'-oxo-4-tri(propan-2-yl)silylspiro[cyclopentane-2,3'-indole]-1-carboxylate
PubChem CID154716078
Molecular FormulaC28H42FNO4Si
Molecular Weight503.73 g/mol
Exact Mass503.29
IUPAC Nametert-butyl (1S,2S,4R)-1'-acetyl-5'-fluoro-2'-oxo-4-tri(propan-2-yl)silylspiro[cyclopentane-2,3'-indole]-1-carboxylate
SMILESCC(=O)N1C(=O)[C@]2(C[C@H]([Si](C(C)C)(C(C)C)C(C)C)C[C@@H]2C(=O)OC(C)(C)C)c2cc(F)ccc21
InChIInChI=1S/C28H42FNO4Si/c1-16(2)35(17(3)4,18(5)6)21-14-23(25(32)34-27(8,9)10)28(15-21)22-13-20(29)11-12-24(22)30(19(7)31)26(28)33/h11-13,16-18,21,23H,14-15H2,1-10H3/t21-,23-,28-/m1/s1
InChIKeyVETHUGHYHOKWLJ-MOSBNWHCSA-N
XLogP6.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate
CID 69385014
ethyl (1S,2S,3S,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127048745
ethyl (1S,2R,3R,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127048747
ethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127050611
ethyl (1S,2R,3R,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127050948
ethyl (1'S,2'S,3S,4'R)-5-fluoro-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate
CID 127052748
ethyl (1'S,2'R,3R,4'R)-5-fluoro-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate
CID 127053089
tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate
CID 134153485
1-O-tert-butyl 1-O'-methyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate
CID 177378942
ethyl (1S,2S,4R)-5'-fluoro-2'-oxo-1'-(phenylcarbamoyl)-4-tri(propan-2-yl)silylspiro[cyclopentane-2,3'-indole]-1-carboxylate
CID 101875912
ethyl (1'S,3S,4'R)-5-fluoro-2-oxo-4'-tri(propan-2-yl)silylspiro[1H-indole-3,2'-cyclopentane]-1'-carboxylate
CID 101875913
ditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate
CID 135055060

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,4R)-1'-acetyl-5'-fluoro-2'-oxo-4-tri(propan-2-yl)silylspiro[cyclopentane-2,3'-indole]-1-carboxylate?
The IUPAC name of tert-butyl (1S,2S,4R)-1'-acetyl-5'-fluoro-2'-oxo-4-tri(propan-2-yl)silylspiro[cyclopentane-2,3'-indole]-1-carboxylate (CID 154716078) is tert-butyl (1S,2S,4R)-1'-acetyl-5'-fluoro-2'-oxo-4-tri(propan-2-yl)silylspiro[cyclopentane-2,3'-indole]-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,4R)-1'-acetyl-5'-fluoro-2'-oxo-4-tri(propan-2-yl)silylspiro[cyclopentane-2,3'-indole]-1-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,4R)-1'-acetyl-5'-fluoro-2'-oxo-4-tri(propan-2-yl)silylspiro[cyclopentane-2,3'-indole]-1-carboxylate is CC(=O)N1C(=O)[C@]2(C[C@H]([Si](C(C)C)(C(C)C)C(C)C)C[C@@H]2C(=O)OC(C)(C)C)c2cc(F)ccc21.
What is the InChIKey of tert-butyl (1S,2S,4R)-1'-acetyl-5'-fluoro-2'-oxo-4-tri(propan-2-yl)silylspiro[cyclopentane-2,3'-indole]-1-carboxylate?
The InChIKey is VETHUGHYHOKWLJ-MOSBNWHCSA-N. The full InChI is InChI=1S/C28H42FNO4Si/c1-16(2)35(17(3)4,18(5)6)21-14-23(25(32)34-27(8,9)10)28(15-21)22-13-20(29)11-12-24(22)30(19(7)31)26(28)33/h11-13,16-18,21,23H,14-15H2,1-10H3/t21-,23-,28-/m1/s1.
What are the key properties of tert-butyl (1S,2S,4R)-1'-acetyl-5'-fluoro-2'-oxo-4-tri(propan-2-yl)silylspiro[cyclopentane-2,3'-indole]-1-carboxylate?
tert-butyl (1S,2S,4R)-1'-acetyl-5'-fluoro-2'-oxo-4-tri(propan-2-yl)silylspiro[cyclopentane-2,3'-indole]-1-carboxylate has a molecular weight of 503.73 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,4R)-1'-acetyl-5'-fluoro-2'-oxo-4-tri(propan-2-yl)silylspiro[cyclopentane-2,3'-indole]-1-carboxylate is sourced from PubChem (CID 154716078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).