ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylamino)propanoate

C27H28N2O5S — CID 10074398

IUPACethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylamino)propanoate
SMILESCCOC(=O)[C@@H](Cc1cn(S(=O)(=O)c2ccccc2)c2cc(OC)ccc12)NCc1ccccc1
InChIInChI=1S/C27H28N2O5S/c1-3-34-27(30)25(28-18-20-10-6-4-7-11-20)16-21-19-29(26-17-22(33-2)14-15-24(21)26)35(31,32)23-12-8-5-9-13-23/h4-15,17,19,25,28H,3,16,18H2,1-2H3/t25-/m1/s1
InChIKeyPRGODDQGXUKWEO-RUZDIDTESA-N
MW492.60 g/mol
LogP4.15
Rot. Bonds10

About ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylamino)propanoate

ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylamino)propanoate (PubChem CID 10074398) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylamino)propanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylamino)propanoate
PubChem CID10074398
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Nameethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylamino)propanoate
SMILESCCOC(=O)[C@@H](Cc1cn(S(=O)(=O)c2ccccc2)c2cc(OC)ccc12)NCc1ccccc1
InChIInChI=1S/C27H28N2O5S/c1-3-34-27(30)25(28-18-20-10-6-4-7-11-20)16-21-19-29(26-17-22(33-2)14-15-24(21)26)35(31,32)23-12-8-5-9-13-23/h4-15,17,19,25,28H,3,16,18H2,1-2H3/t25-/m1/s1
InChIKeyPRGODDQGXUKWEO-RUZDIDTESA-N
XLogP4.15
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylideneamino)propanoate
CID 10791234
methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate
CID 11797628
bis[2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(dimethylamino)ethyl] oxalate
CID 118703867
ethyl 2-[(3-methoxyphenyl)methylamino]pentanoate
CID 79040770
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]ethanol
CID 21258558
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate
CID 598937
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331
1-(benzenesulfonyl)-N-(4,6-dimethoxy-5-methylpyrimidin-2-yl)-6-methoxyindole-3-sulfonamide
CID 164907844
ethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate
CID 19796633
methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
CID 87297801
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylamino)propanoate?
The IUPAC name of ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylamino)propanoate (CID 10074398) is ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylamino)propanoate.
What is the SMILES notation for ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylamino)propanoate?
The canonical SMILES for ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylamino)propanoate is CCOC(=O)[C@@H](Cc1cn(S(=O)(=O)c2ccccc2)c2cc(OC)ccc12)NCc1ccccc1.
What is the InChIKey of ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylamino)propanoate?
The InChIKey is PRGODDQGXUKWEO-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-3-34-27(30)25(28-18-20-10-6-4-7-11-20)16-21-19-29(26-17-22(33-2)14-15-24(21)26)35(31,32)23-12-8-5-9-13-23/h4-15,17,19,25,28H,3,16,18H2,1-2H3/t25-/m1/s1.
What are the key properties of ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylamino)propanoate?
ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylamino)propanoate has a molecular weight of 492.60 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylamino)propanoate is sourced from PubChem (CID 10074398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).