ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-5-methoxy-2-oxo-1-tritylindol-3-yl]acetate

C36H38N2O5S — CID 134848376

IUPACethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-5-methoxy-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)c2ccc(OC)cc21
InChIInChI=1S/C36H38N2O5S/c1-6-43-32(39)25-35(37-44(41)34(2,3)4)30-24-29(42-5)22-23-31(30)38(33(35)40)36(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-24,37H,6,25H2,1-5H3/t35-,44+/m0/s1
InChIKeyCRMIRRMLNGDQBU-PSLXYLBZSA-N
MW610.78 g/mol
LogP6.23
Rot. Bonds10

About ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-5-methoxy-2-oxo-1-tritylindol-3-yl]acetate

ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-5-methoxy-2-oxo-1-tritylindol-3-yl]acetate (PubChem CID 134848376) has the molecular formula C36H38N2O5S and a molecular weight of 610.78 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-5-methoxy-2-oxo-1-tritylindol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-5-methoxy-2-oxo-1-tritylindol-3-yl]acetate
PubChem CID134848376
Molecular FormulaC36H38N2O5S
Molecular Weight610.78 g/mol
Exact Mass610.25
IUPAC Nameethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-5-methoxy-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)c2ccc(OC)cc21
InChIInChI=1S/C36H38N2O5S/c1-6-43-32(39)25-35(37-44(41)34(2,3)4)30-24-29(42-5)22-23-31(30)38(33(35)40)36(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-24,37H,6,25H2,1-5H3/t35-,44+/m0/s1
InChIKeyCRMIRRMLNGDQBU-PSLXYLBZSA-N
XLogP6.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.78
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-5-methoxy-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]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate
CID 134848412
3-hydroxy-3-(4-methoxyphenyl)-5-methyl-1-tritylindol-2-one
CID 102051245
(3R)-3-amino-3-(4-methoxyphenyl)-1-tritylindol-2-one
CID 164523167
3-amino-6-bromo-3-(4-methoxyphenyl)-1-tritylindol-2-one
CID 175254131
ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate
CID 170356452
ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate
CID 162342797
1-(2,4-dimethoxyanilino)-2-phenylpropan-2-ol
CID 62375323
N-[(3-benzamido-5-methoxy-1-methyl-2-oxoindol-3-yl)methyl]benzamide
CID 171636455
1-tert-butyl-5-methoxy-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylic acid
CID 91503826
ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate
CID 102487576
ethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 1162613
2-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-phenylpropanamide
CID 120587952

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-5-methoxy-2-oxo-1-tritylindol-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-5-methoxy-2-oxo-1-tritylindol-3-yl]acetate (CID 134848376) is ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-5-methoxy-2-oxo-1-tritylindol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-5-methoxy-2-oxo-1-tritylindol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-5-methoxy-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)c2ccc(OC)cc21.
What is the InChIKey of ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-5-methoxy-2-oxo-1-tritylindol-3-yl]acetate?
The InChIKey is CRMIRRMLNGDQBU-PSLXYLBZSA-N. The full InChI is InChI=1S/C36H38N2O5S/c1-6-43-32(39)25-35(37-44(41)34(2,3)4)30-24-29(42-5)22-23-31(30)38(33(35)40)36(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-24,37H,6,25H2,1-5H3/t35-,44+/m0/s1.
What are the key properties of ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-5-methoxy-2-oxo-1-tritylindol-3-yl]acetate?
ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-5-methoxy-2-oxo-1-tritylindol-3-yl]acetate has a molecular weight of 610.78 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-5-methoxy-2-oxo-1-tritylindol-3-yl]acetate is sourced from PubChem (CID 134848376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).