ethyl 2-[[(3S)-3-(tert-butylsulfinylamino)-5-iodo-2-oxo-1-tritylindol-3-yl]methyl]prop-2-enoate

C37H37IN2O4S — CID 155935038

IUPACethyl 2-[[(3S)-3-(tert-butylsulfinylamino)-5-iodo-2-oxo-1-tritylindol-3-yl]methyl]prop-2-enoate
SMILESC=C(C[C@@]1(NS(=O)C(C)(C)C)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(I)cc21)C(=O)OCC
InChIInChI=1S/C37H37IN2O4S/c1-6-44-33(41)26(2)25-36(39-45(43)35(3,4)5)31-24-30(38)22-23-32(31)40(34(36)42)37(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-24,39H,2,6,25H2,1,3-5H3/t36-,45?/m0/s1
InChIKeyKTNXWDADJNVYEW-JVNLBVJRSA-N
MW732.68 g/mol
LogP7.39
Rot. Bonds10

About ethyl 2-[[(3S)-3-(tert-butylsulfinylamino)-5-iodo-2-oxo-1-tritylindol-3-yl]methyl]prop-2-enoate

ethyl 2-[[(3S)-3-(tert-butylsulfinylamino)-5-iodo-2-oxo-1-tritylindol-3-yl]methyl]prop-2-enoate (PubChem CID 155935038) has the molecular formula C37H37IN2O4S and a molecular weight of 732.68 g/mol. Its IUPAC name is ethyl 2-[[(3S)-3-(tert-butylsulfinylamino)-5-iodo-2-oxo-1-tritylindol-3-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(3S)-3-(tert-butylsulfinylamino)-5-iodo-2-oxo-1-tritylindol-3-yl]methyl]prop-2-enoate
PubChem CID155935038
Molecular FormulaC37H37IN2O4S
Molecular Weight732.68 g/mol
Exact Mass732.15
IUPAC Nameethyl 2-[[(3S)-3-(tert-butylsulfinylamino)-5-iodo-2-oxo-1-tritylindol-3-yl]methyl]prop-2-enoate
SMILESC=C(C[C@@]1(NS(=O)C(C)(C)C)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(I)cc21)C(=O)OCC
InChIInChI=1S/C37H37IN2O4S/c1-6-44-33(41)26(2)25-36(39-45(43)35(3,4)5)31-24-30(38)22-23-32(31)40(34(36)42)37(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-24,39H,2,6,25H2,1,3-5H3/t36-,45?/m0/s1
InChIKeyKTNXWDADJNVYEW-JVNLBVJRSA-N
XLogP7.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.68
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze ethyl 2-[[(3S)-3-(tert-butylsulfinylamino)-5-iodo-2-oxo-1-tritylindol-3-yl]methyl]prop-2-enoate with MolForge

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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-[[(R)-tert-butylsulfinyl]amino]-7-fluoro-2-oxo-1-tritylindol-3-yl]acetate
CID 134848412
(R)-N-[(3R)-3-[(2R)-2,4-dimethyl-5-oxofuran-2-yl]-2-oxo-1-tritylindol-3-yl]-2-methylpropane-2-sulfinamide
CID 139041849
ethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate
CID 71573468
ethyl 2,2-difluoro-3-(5-iodo-1,3-dimethyl-2-oxoindol-3-yl)propanoate
CID 132820572
ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate
CID 170356452
ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate
CID 11602245
ethyl 4-tritylpiperazine-1-carboxylate
CID 147686070
ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate
CID 115138677
ethyl (2S,3S)-1'-benzyl-4-cyano-5'-iodo-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate
CID 73212197
ethyl 2-[1-(tert-butylsulfinylamino)-6-chloro-2,3-dihydroinden-1-yl]acetate
CID 176611133
ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate
CID 14649429

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-3-(tert-butylsulfinylamino)-5-iodo-2-oxo-1-tritylindol-3-yl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(3S)-3-(tert-butylsulfinylamino)-5-iodo-2-oxo-1-tritylindol-3-yl]methyl]prop-2-enoate (CID 155935038) is ethyl 2-[[(3S)-3-(tert-butylsulfinylamino)-5-iodo-2-oxo-1-tritylindol-3-yl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(3S)-3-(tert-butylsulfinylamino)-5-iodo-2-oxo-1-tritylindol-3-yl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(3S)-3-(tert-butylsulfinylamino)-5-iodo-2-oxo-1-tritylindol-3-yl]methyl]prop-2-enoate is C=C(C[C@@]1(NS(=O)C(C)(C)C)C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(I)cc21)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(3S)-3-(tert-butylsulfinylamino)-5-iodo-2-oxo-1-tritylindol-3-yl]methyl]prop-2-enoate?
The InChIKey is KTNXWDADJNVYEW-JVNLBVJRSA-N. The full InChI is InChI=1S/C37H37IN2O4S/c1-6-44-33(41)26(2)25-36(39-45(43)35(3,4)5)31-24-30(38)22-23-32(31)40(34(36)42)37(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-24,39H,2,6,25H2,1,3-5H3/t36-,45?/m0/s1.
What are the key properties of ethyl 2-[[(3S)-3-(tert-butylsulfinylamino)-5-iodo-2-oxo-1-tritylindol-3-yl]methyl]prop-2-enoate?
ethyl 2-[[(3S)-3-(tert-butylsulfinylamino)-5-iodo-2-oxo-1-tritylindol-3-yl]methyl]prop-2-enoate has a molecular weight of 732.68 g/mol, XLogP of 7.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S)-3-(tert-butylsulfinylamino)-5-iodo-2-oxo-1-tritylindol-3-yl]methyl]prop-2-enoate is sourced from PubChem (CID 155935038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).