methyl (2S)-3-[4-[(E)-2-(benzenesulfonyl)ethenyl]-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate

C30H39F3N2O6S2Si — CID 102107789

IUPACmethyl (2S)-3-[4-[(E)-2-(benzenesulfonyl)ethenyl]-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1cn([Si](C(C)C)(C(C)C)C(C)C)c2cccc(/C=C/S(=O)(=O)c3ccccc3)c12)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C30H39F3N2O6S2Si/c1-20(2)44(21(3)4,22(5)6)35-19-24(18-26(29(36)41-7)34-43(39,40)30(31,32)33)28-23(12-11-15-27(28)35)16-17-42(37,38)25-13-9-8-10-14-25/h8-17,19-22,26,34H,18H2,1-7H3/b17-16+/t26-/m0/s1
InChIKeyQVBMPRJCFXXBAI-ZOGILVBSSA-N
MW672.86 g/mol
LogP6.63
Rot. Bonds12

About methyl (2S)-3-[4-[(E)-2-(benzenesulfonyl)ethenyl]-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate

methyl (2S)-3-[4-[(E)-2-(benzenesulfonyl)ethenyl]-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate (PubChem CID 102107789) has the molecular formula C30H39F3N2O6S2Si and a molecular weight of 672.86 g/mol. Its IUPAC name is methyl (2S)-3-[4-[(E)-2-(benzenesulfonyl)ethenyl]-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[(E)-2-(benzenesulfonyl)ethenyl]-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate
PubChem CID102107789
Molecular FormulaC30H39F3N2O6S2Si
Molecular Weight672.86 g/mol
Exact Mass672.20
IUPAC Namemethyl (2S)-3-[4-[(E)-2-(benzenesulfonyl)ethenyl]-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1cn([Si](C(C)C)(C(C)C)C(C)C)c2cccc(/C=C/S(=O)(=O)c3ccccc3)c12)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C30H39F3N2O6S2Si/c1-20(2)44(21(3)4,22(5)6)35-19-24(18-26(29(36)41-7)34-43(39,40)30(31,32)33)28-23(12-11-15-27(28)35)16-17-42(37,38)25-13-9-8-10-14-25/h8-17,19-22,26,34H,18H2,1-7H3/b17-16+/t26-/m0/s1
InChIKeyQVBMPRJCFXXBAI-ZOGILVBSSA-N
XLogP6.63
TPSA111.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.86
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[4-hydroxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate
CID 162419351
benzyl (3S)-2-[[(2S)-3-[4-acetyloxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoyl]amino]-3-methylpentanoate
CID 162419348
methyl (2S)-3-[6-chloro-1-tri(propan-2-yl)silyl-4-[2-tri(propan-2-yl)silylethynyl]indol-3-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 171478453
methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90443814
methyl 2-[2-(2-chlorophenyl)ethenylsulfonylamino]-4-methylpentanoate
CID 72691046
methyl 3-hydroxy-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 3776760
methyl 2-[(3-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3854350
tert-butyl 4-methoxy-3-[(E)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]indole-1-carboxylate;tert-butyl 4-methoxy-3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
CID 161279684
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3837922
methyl (2S)-3-(1-benzoylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10598315
ethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate
CID 19796633

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[(E)-2-(benzenesulfonyl)ethenyl]-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[4-[(E)-2-(benzenesulfonyl)ethenyl]-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate (CID 102107789) is methyl (2S)-3-[4-[(E)-2-(benzenesulfonyl)ethenyl]-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[(E)-2-(benzenesulfonyl)ethenyl]-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[4-[(E)-2-(benzenesulfonyl)ethenyl]-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate is COC(=O)[C@H](Cc1cn([Si](C(C)C)(C(C)C)C(C)C)c2cccc(/C=C/S(=O)(=O)c3ccccc3)c12)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-[4-[(E)-2-(benzenesulfonyl)ethenyl]-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate?
The InChIKey is QVBMPRJCFXXBAI-ZOGILVBSSA-N. The full InChI is InChI=1S/C30H39F3N2O6S2Si/c1-20(2)44(21(3)4,22(5)6)35-19-24(18-26(29(36)41-7)34-43(39,40)30(31,32)33)28-23(12-11-15-27(28)35)16-17-42(37,38)25-13-9-8-10-14-25/h8-17,19-22,26,34H,18H2,1-7H3/b17-16+/t26-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[(E)-2-(benzenesulfonyl)ethenyl]-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate?
methyl (2S)-3-[4-[(E)-2-(benzenesulfonyl)ethenyl]-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate has a molecular weight of 672.86 g/mol, XLogP of 6.63, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[(E)-2-(benzenesulfonyl)ethenyl]-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate is sourced from PubChem (CID 102107789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).