methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate

C21H22N2O7S — CID 11797628

IUPACmethyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate
SMILESCOC(=O)N[C@@H](Cc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccccc12)C(=O)OC
InChIInChI=1S/C21H22N2O7S/c1-28-15-8-10-16(11-9-15)31(26,27)23-13-14(17-6-4-5-7-19(17)23)12-18(20(24)29-2)22-21(25)30-3/h4-11,13,18H,12H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKeyVVTOHIACKWSUNA-SFHVURJKSA-N
MW446.48 g/mol
LogP2.33
Rot. Bonds7

About methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate

methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate (PubChem CID 11797628) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate
PubChem CID11797628
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Namemethyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate
SMILESCOC(=O)N[C@@H](Cc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccccc12)C(=O)OC
InChIInChI=1S/C21H22N2O7S/c1-28-15-8-10-16(11-9-15)31(26,27)23-13-14(17-6-4-5-7-19(17)23)12-18(20(24)29-2)22-21(25)30-3/h4-11,13,18H,12H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKeyVVTOHIACKWSUNA-SFHVURJKSA-N
XLogP2.33
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate (CID 11797628) is methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate is COC(=O)N[C@@H](Cc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccccc12)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate?
The InChIKey is VVTOHIACKWSUNA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-28-15-8-10-16(11-9-15)31(26,27)23-13-14(17-6-4-5-7-19(17)23)12-18(20(24)29-2)22-21(25)30-3/h4-11,13,18H,12H2,1-3H3,(H,22,25)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate?
methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate has a molecular weight of 446.48 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate is sourced from PubChem (CID 11797628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).