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

C27H26N2O5S — CID 10791234

IUPACethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylideneamino)propanoate
SMILESCCOC(=O)[C@@H](Cc1cn(S(=O)(=O)c2ccccc2)c2cc(OC)ccc12)/N=C/c1ccccc1
InChIInChI=1S/C27H26N2O5S/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/h4-15,17-19,25H,3,16H2,1-2H3/b28-18+/t25-/m1/s1
InChIKeyHSGHARRBHVGKQH-MJHSOURCSA-N
MW490.58 g/mol
LogP4.48
Rot. Bonds9

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

ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylideneamino)propanoate (PubChem CID 10791234) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylideneamino)propanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylideneamino)propanoate
PubChem CID10791234
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Nameethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylideneamino)propanoate
SMILESCCOC(=O)[C@@H](Cc1cn(S(=O)(=O)c2ccccc2)c2cc(OC)ccc12)/N=C/c1ccccc1
InChIInChI=1S/C27H26N2O5S/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/h4-15,17-19,25H,3,16H2,1-2H3/b28-18+/t25-/m1/s1
InChIKeyHSGHARRBHVGKQH-MJHSOURCSA-N
XLogP4.48
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylamino)propanoate
CID 10074398
bis[2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(dimethylamino)ethyl] oxalate
CID 118703867
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]ethanol
CID 21258558
ethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate
CID 89206052
methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate
CID 11797628
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258551
2-[(E)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]methylideneamino]guanidine
CID 22394701
methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate
CID 598937
methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate
CID 10386599
1-(benzenesulfonyl)-N-(4,6-dimethoxy-5-methylpyrimidin-2-yl)-6-methoxyindole-3-sulfonamide
CID 164907844
ethyl 1-(benzenesulfonyl)-5-methoxy-2-methylindole-3-carboxylate
CID 10937613
ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 69116646

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylideneamino)propanoate?
The IUPAC name of ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylideneamino)propanoate (CID 10791234) is ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylideneamino)propanoate.
What is the SMILES notation for ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylideneamino)propanoate?
The canonical SMILES for ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylideneamino)propanoate is CCOC(=O)[C@@H](Cc1cn(S(=O)(=O)c2ccccc2)c2cc(OC)ccc12)/N=C/c1ccccc1.
What is the InChIKey of ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylideneamino)propanoate?
The InChIKey is HSGHARRBHVGKQH-MJHSOURCSA-N. The full InChI is InChI=1S/C27H26N2O5S/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/h4-15,17-19,25H,3,16H2,1-2H3/b28-18+/t25-/m1/s1.
What are the key properties of ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylideneamino)propanoate?
ethyl (2R)-3-[1-(benzenesulfonyl)-6-methoxyindol-3-yl]-2-(benzylideneamino)propanoate has a molecular weight of 490.58 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 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-(benzylideneamino)propanoate is sourced from PubChem (CID 10791234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).