methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate

C23H24N4O3S — CID 135890493

IUPACmethyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOc1ccc(-n2c(S[C@@H](CC)C(=O)OC)nnc2-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C23H24N4O3S/c1-4-20(22(28)29-3)31-23-26-25-21(18-14-24-19-9-7-6-8-17(18)19)27(23)15-10-12-16(13-11-15)30-5-2/h6-14,20,24H,4-5H2,1-3H3/t20-/m0/s1
InChIKeyYAHBORHFHSIMFH-FQEVSTJZSA-N
MW436.54 g/mol
LogP4.86
Rot. Bonds8

About methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate

methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate (PubChem CID 135890493) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
PubChem CID135890493
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Namemethyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOc1ccc(-n2c(S[C@@H](CC)C(=O)OC)nnc2-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C23H24N4O3S/c1-4-20(22(28)29-3)31-23-26-25-21(18-14-24-19-9-7-6-8-17(18)19)27(23)15-10-12-16(13-11-15)30-5-2/h6-14,20,24H,4-5H2,1-3H3/t20-/m0/s1
InChIKeyYAHBORHFHSIMFH-FQEVSTJZSA-N
XLogP4.86
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate with MolForge

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Related Compounds

methyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135737324
ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 135768486
ethyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136803232
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 135893405
ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4172915
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2345569
N-[4-[2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 135579935
N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4605482
ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 4137759
N-[(2-chlorophenyl)methyl]-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3529310
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 135756645
ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135893334

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The IUPAC name of methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate (CID 135890493) is methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The canonical SMILES for methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate is CCOc1ccc(-n2c(S[C@@H](CC)C(=O)OC)nnc2-c2c[nH]c3ccccc23)cc1.
What is the InChIKey of methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The InChIKey is YAHBORHFHSIMFH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-4-20(22(28)29-3)31-23-26-25-21(18-14-24-19-9-7-6-8-17(18)19)27(23)15-10-12-16(13-11-15)30-5-2/h6-14,20,24H,4-5H2,1-3H3/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate?
methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate has a molecular weight of 436.54 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate is sourced from PubChem (CID 135890493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).