methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]methylideneamino]propanoate

C35H31N3O6S — CID 134848588

IUPACmethyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]methylideneamino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)/N=C/c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C35H31N3O6S/c1-23-8-12-29(13-9-23)45(41,42)38-21-26(31-18-28(11-15-34(31)38)44-22-24-6-4-3-5-7-24)20-37-33(35(40)43-2)16-25-19-36-32-14-10-27(39)17-30(25)32/h3-15,17-21,33,36,39H,16,22H2,1-2H3/b37-20+/t33-/m0/s1
InChIKeyULWRXDKDUBEYQG-JWDUHEDXSA-N
MW621.72 g/mol
LogP6.16
Rot. Bonds10

About methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]methylideneamino]propanoate

methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]methylideneamino]propanoate (PubChem CID 134848588) has the molecular formula C35H31N3O6S and a molecular weight of 621.72 g/mol. Its IUPAC name is methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]methylideneamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]methylideneamino]propanoate
PubChem CID134848588
Molecular FormulaC35H31N3O6S
Molecular Weight621.72 g/mol
Exact Mass621.19
IUPAC Namemethyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]methylideneamino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)/N=C/c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C35H31N3O6S/c1-23-8-12-29(13-9-23)45(41,42)38-21-26(31-18-28(11-15-34(31)38)44-22-24-6-4-3-5-7-24)20-37-33(35(40)43-2)16-25-19-36-32-14-10-27(39)17-30(25)32/h3-15,17-21,33,36,39H,16,22H2,1-2H3/b37-20+/t33-/m0/s1
InChIKeyULWRXDKDUBEYQG-JWDUHEDXSA-N
XLogP6.16
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.72
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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2-(4-But-2-ynyloxy-benzenesulfonylamino)-3-(5-methoxy-1H-indol-3-YL)-propionic acid
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2-(4-But-2-ynyloxy-benzenesulfonylamino)-3-(5-benzyloxy-1H-indol-3-YL)-propionic acid
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]methylideneamino]propanoate?
The IUPAC name of methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]methylideneamino]propanoate (CID 134848588) is methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]methylideneamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]methylideneamino]propanoate?
The canonical SMILES for methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]methylideneamino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)/N=C/c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]methylideneamino]propanoate?
The InChIKey is ULWRXDKDUBEYQG-JWDUHEDXSA-N. The full InChI is InChI=1S/C35H31N3O6S/c1-23-8-12-29(13-9-23)45(41,42)38-21-26(31-18-28(11-15-34(31)38)44-22-24-6-4-3-5-7-24)20-37-33(35(40)43-2)16-25-19-36-32-14-10-27(39)17-30(25)32/h3-15,17-21,33,36,39H,16,22H2,1-2H3/b37-20+/t33-/m0/s1.
What are the key properties of methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]methylideneamino]propanoate?
methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]methylideneamino]propanoate has a molecular weight of 621.72 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[1-(4-methylphenyl)sulfonyl-5-phenylmethoxyindol-3-yl]methylideneamino]propanoate is sourced from PubChem (CID 134848588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).