ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate

C35H35FN2O4S — CID 134848412

IUPACethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate
SMILESCCOC(=O)C[C@@]1(N[S@](=O)C(C)(C)C)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2c(F)cccc21
InChIInChI=1S/C35H35FN2O4S/c1-5-42-30(39)24-34(37-43(41)33(2,3)4)28-22-15-23-29(36)31(28)38(32(34)40)35(25-16-9-6-10-17-25,26-18-11-7-12-19-26)27-20-13-8-14-21-27/h6-23,37H,5,24H2,1-4H3/t34-,43+/m0/s1
InChIKeyXSTHNWCYTQSIOM-PSBPOGMQSA-N
MW598.74 g/mol
LogP6.36
Rot. Bonds9

About ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate

ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate (PubChem CID 134848412) has the molecular formula C35H35FN2O4S and a molecular weight of 598.74 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate
PubChem CID134848412
Molecular FormulaC35H35FN2O4S
Molecular Weight598.74 g/mol
Exact Mass598.23
IUPAC Nameethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate
SMILESCCOC(=O)C[C@@]1(N[S@](=O)C(C)(C)C)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2c(F)cccc21
InChIInChI=1S/C35H35FN2O4S/c1-5-42-30(39)24-34(37-43(41)33(2,3)4)28-22-15-23-29(36)31(28)38(32(34)40)35(25-16-9-6-10-17-25,26-18-11-7-12-19-26)27-20-13-8-14-21-27/h6-23,37H,5,24H2,1-4H3/t34-,43+/m0/s1
InChIKeyXSTHNWCYTQSIOM-PSBPOGMQSA-N
XLogP6.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-5-methoxy-2-oxo-1-tritylindol-3-yl]acetate
CID 134848376
ethyl 2-[[(3S)-3-(tert-butylsulfinylamino)-5-iodo-2-oxo-1-tritylindol-3-yl]methyl]prop-2-enoate
CID 155935038
ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate
CID 170356452
ethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate
CID 176611133
(R)-N-[(3R)-3-[(2R)-2,4-dimethyl-5-oxofuran-2-yl]-2-oxo-1-tritylindol-3-yl]-2-methylpropane-2-sulfinamide
CID 139041849
2-methyl-N-[(3R)-3-[(2R)-3-methyl-5-oxo-2H-furan-2-yl]-2-oxo-1-tritylindol-3-yl]propane-2-sulfinamide
CID 102223607
tert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170774883
ethyl 2-[9-[2-(9-propylfluoren-9-yl)propan-2-yl]fluoren-9-yl]acetate
CID 118344197
ethyl 2-[(2-fluorophenyl)methylcarbamoylamino]acetate
CID 17174428
ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate
CID 70815680
ethyl 2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]acetate
CID 110485221
ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate
CID 71661762

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate (CID 134848412) is ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate is CCOC(=O)C[C@@]1(N[S@](=O)C(C)(C)C)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2c(F)cccc21.
What is the InChIKey of ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate?
The InChIKey is XSTHNWCYTQSIOM-PSBPOGMQSA-N. The full InChI is InChI=1S/C35H35FN2O4S/c1-5-42-30(39)24-34(37-43(41)33(2,3)4)28-22-15-23-29(36)31(28)38(32(34)40)35(25-16-9-6-10-17-25,26-18-11-7-12-19-26)27-20-13-8-14-21-27/h6-23,37H,5,24H2,1-4H3/t34-,43+/m0/s1.
What are the key properties of ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate?
ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate has a molecular weight of 598.74 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate is sourced from PubChem (CID 134848412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).