methyl (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]methyl]-3-fluoro-2-(methoxycarbonylamino)propanoate

C21H21FN2O6S — CID 10366398

IUPACmethyl (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]methyl]-3-fluoro-2-(methoxycarbonylamino)propanoate
SMILESCOC(=O)N[C@@](CF)(Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C(=O)OC
InChIInChI=1S/C21H21FN2O6S/c1-29-19(25)21(14-22,23-20(26)30-2)12-15-13-24(18-11-7-6-10-17(15)18)31(27,28)16-8-4-3-5-9-16/h3-11,13H,12,14H2,1-2H3,(H,23,26)/t21-/m1/s1
InChIKeySWTCTUIHUPNBRC-OAQYLSRUSA-N
MW448.47 g/mol
LogP2.66
Rot. Bonds7

About methyl (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]methyl]-3-fluoro-2-(methoxycarbonylamino)propanoate

methyl (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]methyl]-3-fluoro-2-(methoxycarbonylamino)propanoate (PubChem CID 10366398) has the molecular formula C21H21FN2O6S and a molecular weight of 448.47 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]methyl]-3-fluoro-2-(methoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]methyl]-3-fluoro-2-(methoxycarbonylamino)propanoate
PubChem CID10366398
Molecular FormulaC21H21FN2O6S
Molecular Weight448.47 g/mol
Exact Mass448.11
IUPAC Namemethyl (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]methyl]-3-fluoro-2-(methoxycarbonylamino)propanoate
SMILESCOC(=O)N[C@@](CF)(Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C(=O)OC
InChIInChI=1S/C21H21FN2O6S/c1-29-19(25)21(14-22,23-20(26)30-2)12-15-13-24(18-11-7-6-10-17(15)18)31(27,28)16-8-4-3-5-9-16/h3-11,13H,12,14H2,1-2H3,(H,23,26)/t21-/m1/s1
InChIKeySWTCTUIHUPNBRC-OAQYLSRUSA-N
XLogP2.66
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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 N-[(1R)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylselanylethyl]carbamate
CID 139089639
methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate
CID 598937
tert-butyl N-[1-(benzenesulfonyl)indol-3-yl]sulfonylcarbamate
CID 163284603
1-(benzenesulfonyl)-3-benzylindole
CID 86142945
methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate
CID 11797628
methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 13163106
4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal
CID 90046192
1-(benzenesulfonyl)indole-3-carboxylate
CID 6932015
tert-butyl N-[[1-(benzenesulfonyl)-5-naphthalen-1-ylindol-3-yl]methyl]carbamate
CID 70053570
tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 23655114
N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-methyl-1-phenylmethanamine
CID 71694981

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]methyl]-3-fluoro-2-(methoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]methyl]-3-fluoro-2-(methoxycarbonylamino)propanoate (CID 10366398) is methyl (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]methyl]-3-fluoro-2-(methoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]methyl]-3-fluoro-2-(methoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]methyl]-3-fluoro-2-(methoxycarbonylamino)propanoate is COC(=O)N[C@@](CF)(Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]methyl]-3-fluoro-2-(methoxycarbonylamino)propanoate?
The InChIKey is SWTCTUIHUPNBRC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21FN2O6S/c1-29-19(25)21(14-22,23-20(26)30-2)12-15-13-24(18-11-7-6-10-17(15)18)31(27,28)16-8-4-3-5-9-16/h3-11,13H,12,14H2,1-2H3,(H,23,26)/t21-/m1/s1.
What are the key properties of methyl (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]methyl]-3-fluoro-2-(methoxycarbonylamino)propanoate?
methyl (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]methyl]-3-fluoro-2-(methoxycarbonylamino)propanoate has a molecular weight of 448.47 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(benzenesulfonyl)indol-3-yl]methyl]-3-fluoro-2-(methoxycarbonylamino)propanoate is sourced from PubChem (CID 10366398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).