methyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate

C24H36BrNO3Si — CID 68921984

IUPACmethyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCO[Si](C)(C)C(C)(C)C)c2c1
InChIInChI=1S/C24H36BrNO3Si/c1-24(2,3)30(5,6)29-15-14-26-20-16-18(23(27)28-4)12-13-19(20)21(22(26)25)17-10-8-7-9-11-17/h12-13,16-17H,7-11,14-15H2,1-6H3
InChIKeyUMSJSXWVHCXOHD-UHFFFAOYSA-N
MW494.55 g/mol
LogP7.26
Rot. Bonds6

About methyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate

methyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate (PubChem CID 68921984) has the molecular formula C24H36BrNO3Si and a molecular weight of 494.55 g/mol. Its IUPAC name is methyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate
PubChem CID68921984
Molecular FormulaC24H36BrNO3Si
Molecular Weight494.55 g/mol
Exact Mass493.16
IUPAC Namemethyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCO[Si](C)(C)C(C)(C)C)c2c1
InChIInChI=1S/C24H36BrNO3Si/c1-24(2,3)30(5,6)29-15-14-26-20-16-18(23(27)28-4)12-13-19(20)21(22(26)25)17-10-8-7-9-11-17/h12-13,16-17H,7-11,14-15H2,1-6H3
InChIKeyUMSJSXWVHCXOHD-UHFFFAOYSA-N
XLogP7.26
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate?
The IUPAC name of methyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate (CID 68921984) is methyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate.
What is the SMILES notation for methyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate?
The canonical SMILES for methyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCO[Si](C)(C)C(C)(C)C)c2c1.
What is the InChIKey of methyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate?
The InChIKey is UMSJSXWVHCXOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36BrNO3Si/c1-24(2,3)30(5,6)29-15-14-26-20-16-18(23(27)28-4)12-13-19(20)21(22(26)25)17-10-8-7-9-11-17/h12-13,16-17H,7-11,14-15H2,1-6H3.
What are the key properties of methyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate?
methyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate has a molecular weight of 494.55 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate is sourced from PubChem (CID 68921984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).