2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C24H25N5O2S — CID 3764778

IUPAC2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2[nH]c(C)c(C)c2c1
InChIInChI=1S/C24H25N5O2S/c1-5-12-29-23(17-6-11-21-20(13-17)15(2)16(3)25-21)27-28-24(29)32-14-22(30)26-18-7-9-19(31-4)10-8-18/h5-11,13,25H,1,12,14H2,2-4H3,(H,26,30)
InChIKeyVPYSNDGJWXAHLF-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.97
Rot. Bonds8

About 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 3764778) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID3764778
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2[nH]c(C)c(C)c2c1
InChIInChI=1S/C24H25N5O2S/c1-5-12-29-23(17-6-11-21-20(13-17)15(2)16(3)25-21)27-28-24(29)32-14-22(30)26-18-7-9-19(31-4)10-8-18/h5-11,13,25H,1,12,14H2,2-4H3,(H,26,30)
InChIKeyVPYSNDGJWXAHLF-UHFFFAOYSA-N
XLogP4.97
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3960106
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3474356
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4295477
2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 6500867
N-(3,4-difluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042490
dimethyl 5-[[2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19730865
2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19730688
N-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3475683
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide
CID 155807155
N-(4-ethoxyphenyl)-2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19213186
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3361677
N-(4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3975539

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 3764778) is 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2[nH]c(C)c(C)c2c1.
What is the InChIKey of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is VPYSNDGJWXAHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-5-12-29-23(17-6-11-21-20(13-17)15(2)16(3)25-21)27-28-24(29)32-14-22(30)26-18-7-9-19(31-4)10-8-18/h5-11,13,25H,1,12,14H2,2-4H3,(H,26,30).
What are the key properties of 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 447.56 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3764778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).