methyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate

C51H52ClNO5SSi — CID 68983922

IUPACmethyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(S(=O)(=O)CCc2c(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C51H52ClNO5SSi/c1-51(2,3)60(43-21-13-7-14-22-43,44-23-15-8-16-24-44)58-35-33-48-45(34-36-59(55,56)42-29-25-38(26-30-42)27-32-49(54)57-4)46-37-41(52)28-31-47(46)53(48)50(39-17-9-5-10-18-39)40-19-11-6-12-20-40/h5-26,28-31,37,50H,27,32-36H2,1-4H3
InChIKeyILQCSROXDPZIGV-UHFFFAOYSA-N
MW854.59 g/mol
LogP10.17
Rot. Bonds16

About methyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate

methyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate (PubChem CID 68983922) has the molecular formula C51H52ClNO5SSi and a molecular weight of 854.59 g/mol. Its IUPAC name is methyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate
PubChem CID68983922
Molecular FormulaC51H52ClNO5SSi
Molecular Weight854.59 g/mol
Exact Mass853.30
IUPAC Namemethyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(S(=O)(=O)CCc2c(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C51H52ClNO5SSi/c1-51(2,3)60(43-21-13-7-14-22-43,44-23-15-8-16-24-44)58-35-33-48-45(34-36-59(55,56)42-29-25-38(26-30-42)27-32-49(54)57-4)46-37-41(52)28-31-47(46)53(48)50(39-17-9-5-10-18-39)40-19-11-6-12-20-40/h5-26,28-31,37,50H,27,32-36H2,1-4H3
InChIKeyILQCSROXDPZIGV-UHFFFAOYSA-N
XLogP10.17
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.59
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethoxy]-2-propan-2-yloxybenzoate
CID 67055459
methyl 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]phenyl]propanoate
CID 11692341
methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate
CID 25223101
methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate
CID 25223595
4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10197158
2-[2-[1-benzhydryl-5-chloro-2-[2-(N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid
CID 68684782
N-[2-[2-(2-aminoethyl)-1-benzhydryl-5-chloroindol-3-yl]ethyl]aniline
CID 141071964
4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-chloro-2-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10312695
4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10153539
methyl 3-(4-propylsulfonylphenyl)propanoate
CID 82550632
methyl (4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentanoate
CID 11025490
tert-butyl-[2-[4-(2-hydroperoxypropan-2-yl)phenyl]ethoxy]-diphenylsilane
CID 88618126

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate (CID 68983922) is methyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate is COC(=O)CCc1ccc(S(=O)(=O)CCc2c(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.
What is the InChIKey of methyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate?
The InChIKey is ILQCSROXDPZIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52ClNO5SSi/c1-51(2,3)60(43-21-13-7-14-22-43,44-23-15-8-16-24-44)58-35-33-48-45(34-36-59(55,56)42-29-25-38(26-30-42)27-32-49(54)57-4)46-37-41(52)28-31-47(46)53(48)50(39-17-9-5-10-18-39)40-19-11-6-12-20-40/h5-26,28-31,37,50H,27,32-36H2,1-4H3.
What are the key properties of methyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate?
methyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate has a molecular weight of 854.59 g/mol, XLogP of 10.17, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate is sourced from PubChem (CID 68983922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).