methyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate

C25H24N2O4SSe — CID 139089639

IUPACmethyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate
SMILESCOC(=O)N[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)[Se]c1ccccc1
InChIInChI=1S/C25H24N2O4SSe/c1-18-12-14-20(15-13-18)32(29,30)27-17-19(22-10-6-7-11-23(22)27)16-24(26-25(28)31-2)33-21-8-4-3-5-9-21/h3-15,17,24H,16H2,1-2H3,(H,26,28)/t24-/m1/s1
InChIKeyRNKUDLXIVARLDR-XMMPIXPASA-N
MW527.50 g/mol
LogP3.44
Rot. Bonds7

About methyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate

methyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate (PubChem CID 139089639) has the molecular formula C25H24N2O4SSe and a molecular weight of 527.50 g/mol. Its IUPAC name is methyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate
PubChem CID139089639
Molecular FormulaC25H24N2O4SSe
Molecular Weight527.50 g/mol
Exact Mass528.06
IUPAC Namemethyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate
SMILESCOC(=O)N[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)[Se]c1ccccc1
InChIInChI=1S/C25H24N2O4SSe/c1-18-12-14-20(15-13-18)32(29,30)27-17-19(22-10-6-7-11-23(22)27)16-24(26-25(28)31-2)33-21-8-4-3-5-9-21/h3-15,17,24H,16H2,1-2H3,(H,26,28)/t24-/m1/s1
InChIKeyRNKUDLXIVARLDR-XMMPIXPASA-N
XLogP3.44
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131717762
methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate
CID 11797628
methyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 101097724
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 71490277
methyl (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]methyl]-3-fluoro-2-(methoxycarbonylamino)propanoate
CID 10366398
methyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate
CID 101193921
methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 11153480
methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate
CID 598937
2-amino-3-[1-(benzenesulfonyl)indol-3-yl]propan-1-ol;hydrochloride
CID 170893359
benzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate
CID 175364963
1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride
CID 175183696

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate (CID 139089639) is methyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate is COC(=O)N[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)[Se]c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate?
The InChIKey is RNKUDLXIVARLDR-XMMPIXPASA-N. The full InChI is InChI=1S/C25H24N2O4SSe/c1-18-12-14-20(15-13-18)32(29,30)27-17-19(22-10-6-7-11-23(22)27)16-24(26-25(28)31-2)33-21-8-4-3-5-9-21/h3-15,17,24H,16H2,1-2H3,(H,26,28)/t24-/m1/s1.
What are the key properties of methyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate?
methyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate has a molecular weight of 527.50 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate is sourced from PubChem (CID 139089639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).