ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

C22H22N4O3S — CID 135893334

IUPACethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1cccc(OC)c1
InChIInChI=1S/C22H22N4O3S/c1-4-29-21(27)14(2)30-22-25-24-20(18-13-23-19-11-6-5-10-17(18)19)26(22)15-8-7-9-16(12-15)28-3/h5-14,23H,4H2,1-3H3/t14-/m1/s1
InChIKeyDFZQPEHLUGTHAO-CQSZACIVSA-N
MW422.51 g/mol
LogP4.47
Rot. Bonds7

About ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 135893334) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID135893334
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Nameethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1cccc(OC)c1
InChIInChI=1S/C22H22N4O3S/c1-4-29-21(27)14(2)30-22-25-24-20(18-13-23-19-11-6-5-10-17(18)19)26(22)15-8-7-9-16(12-15)28-3/h5-14,23H,4H2,1-3H3/t14-/m1/s1
InChIKeyDFZQPEHLUGTHAO-CQSZACIVSA-N
XLogP4.47
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136803232
ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4172915
methyl (2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136754660
diethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate
CID 4253347
methyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3715720
methyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135737324
N-(ethylcarbamoyl)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135710390
ethyl (2S)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
CID 2156113
2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)propanamide
CID 137316805
ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042
ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 4137759
methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 135890493

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 135893334) is ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is CCOC(=O)[C@@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1cccc(OC)c1.
What is the InChIKey of ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is DFZQPEHLUGTHAO-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-4-29-21(27)14(2)30-22-25-24-20(18-13-23-19-11-6-5-10-17(18)19)26(22)15-8-7-9-16(12-15)28-3/h5-14,23H,4H2,1-3H3/t14-/m1/s1.
What are the key properties of ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 422.51 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 135893334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).