tert-butyl 5-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chlorophenyl)methyl]indole-1-carboxylate

C26H34ClNO3Si — CID 46201469

IUPACtert-butyl 5-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chlorophenyl)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(Cc2cccc(Cl)c2)cc2cc(O[Si](C)(C)C(C)(C)C)ccc21
InChIInChI=1S/C26H34ClNO3Si/c1-25(2,3)30-24(29)28-21(15-18-10-9-11-20(27)14-18)16-19-17-22(12-13-23(19)28)31-32(7,8)26(4,5)6/h9-14,16-17H,15H2,1-8H3
InChIKeyZWURNUIJZNZRQA-UHFFFAOYSA-N
MW472.10 g/mol
LogP8.05
Rot. Bonds4

About tert-butyl 5-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chlorophenyl)methyl]indole-1-carboxylate

tert-butyl 5-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chlorophenyl)methyl]indole-1-carboxylate (PubChem CID 46201469) has the molecular formula C26H34ClNO3Si and a molecular weight of 472.10 g/mol. Its IUPAC name is tert-butyl 5-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chlorophenyl)methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chlorophenyl)methyl]indole-1-carboxylate
PubChem CID46201469
Molecular FormulaC26H34ClNO3Si
Molecular Weight472.10 g/mol
Exact Mass471.20
IUPAC Nametert-butyl 5-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chlorophenyl)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(Cc2cccc(Cl)c2)cc2cc(O[Si](C)(C)C(C)(C)C)ccc21
InChIInChI=1S/C26H34ClNO3Si/c1-25(2,3)30-24(29)28-21(15-18-10-9-11-20(27)14-18)16-19-17-22(12-13-23(19)28)31-32(7,8)26(4,5)6/h9-14,16-17H,15H2,1-8H3
InChIKeyZWURNUIJZNZRQA-UHFFFAOYSA-N
XLogP8.05
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.10
LogP ≤ 58.05
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 6-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate
CID 16654571
tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate
CID 170561081
2-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxy-2-chlorophenyl]acetamide
CID 90291132
tert-butyl 5-methoxy-2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indole-1-carboxylate
CID 24807321
tert-butyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxyethyl]indole-1-carboxylate
CID 175046296
tert-butyl 3-benzyl-2-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate
CID 164671045
tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate
CID 155599148
tert-butyl 2-chloro-5-fluoroindole-1-carboxylate
CID 125116334
tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate
CID 44754983
tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate
CID 140938478
tert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrole-1-carboxylate
CID 10718017
tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate
CID 18946807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chlorophenyl)methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chlorophenyl)methyl]indole-1-carboxylate (CID 46201469) is tert-butyl 5-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chlorophenyl)methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chlorophenyl)methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chlorophenyl)methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(Cc2cccc(Cl)c2)cc2cc(O[Si](C)(C)C(C)(C)C)ccc21.
What is the InChIKey of tert-butyl 5-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chlorophenyl)methyl]indole-1-carboxylate?
The InChIKey is ZWURNUIJZNZRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClNO3Si/c1-25(2,3)30-24(29)28-21(15-18-10-9-11-20(27)14-18)16-19-17-22(12-13-23(19)28)31-32(7,8)26(4,5)6/h9-14,16-17H,15H2,1-8H3.
What are the key properties of tert-butyl 5-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chlorophenyl)methyl]indole-1-carboxylate?
tert-butyl 5-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chlorophenyl)methyl]indole-1-carboxylate has a molecular weight of 472.10 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chlorophenyl)methyl]indole-1-carboxylate is sourced from PubChem (CID 46201469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).