methyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

C22H22N4O4S — CID 3715720

IUPACmethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1cc(OC)ccc1OC
InChIInChI=1S/C22H22N4O4S/c1-13(21(27)30-4)31-22-25-24-20(16-12-23-17-8-6-5-7-15(16)17)26(22)18-11-14(28-2)9-10-19(18)29-3/h5-13,23H,1-4H3
InChIKeyCTZXFYUGPVCUFD-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.09
Rot. Bonds7

About methyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

methyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 3715720) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is methyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID3715720
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Namemethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1cc(OC)ccc1OC
InChIInChI=1S/C22H22N4O4S/c1-13(21(27)30-4)31-22-25-24-20(16-12-23-17-8-6-5-7-15(16)17)26(22)18-11-14(28-2)9-10-19(18)29-3/h5-13,23H,1-4H3
InChIKeyCTZXFYUGPVCUFD-UHFFFAOYSA-N
XLogP4.09
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 3715720) is methyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is COC(=O)C(C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1cc(OC)ccc1OC.
What is the InChIKey of methyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is CTZXFYUGPVCUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-13(21(27)30-4)31-22-25-24-20(16-12-23-17-8-6-5-7-15(16)17)26(22)18-11-14(28-2)9-10-19(18)29-3/h5-13,23H,1-4H3.
What are the key properties of methyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
methyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 438.51 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 3715720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).