1-methyl-5-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-indol-2-one

C22H20N4O2S — CID 8738081

IUPAC1-methyl-5-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-indol-2-one
SMILESC=CCn1c(SCC(=O)c2ccc3c(c2)CC(=O)N3C)nnc1-c1ccccc1
InChIInChI=1S/C22H20N4O2S/c1-3-11-26-21(15-7-5-4-6-8-15)23-24-22(26)29-14-19(27)16-9-10-18-17(12-16)13-20(28)25(18)2/h3-10,12H,1,11,13-14H2,2H3
InChIKeyJLURBYLDARJLTA-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.62
Rot. Bonds7

About 1-methyl-5-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-indol-2-one

1-methyl-5-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-indol-2-one (PubChem CID 8738081) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 1-methyl-5-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-indol-2-one.

Molecular Properties

Compound Name1-methyl-5-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-indol-2-one
PubChem CID8738081
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name1-methyl-5-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-indol-2-one
SMILESC=CCn1c(SCC(=O)c2ccc3c(c2)CC(=O)N3C)nnc1-c1ccccc1
InChIInChI=1S/C22H20N4O2S/c1-3-11-26-21(15-7-5-4-6-8-15)23-24-22(26)29-14-19(27)16-9-10-18-17(12-16)13-20(28)25(18)2/h3-10,12H,1,11,13-14H2,2H3
InChIKeyJLURBYLDARJLTA-UHFFFAOYSA-N
XLogP3.62
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-methyl-5-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-indol-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2043088
1-(9H-fluoren-2-yl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2300903
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 5136879
1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2227027
1-(3,4-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1264554
1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1248029
1-(3,4-dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3865246
1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2648878
1-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8676343
2-[[5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 23847530
1-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 2602708
N-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2398672

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-indol-2-one?
The IUPAC name of 1-methyl-5-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-indol-2-one (CID 8738081) is 1-methyl-5-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-indol-2-one.
What is the SMILES notation for 1-methyl-5-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-indol-2-one?
The canonical SMILES for 1-methyl-5-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-indol-2-one is C=CCn1c(SCC(=O)c2ccc3c(c2)CC(=O)N3C)nnc1-c1ccccc1.
What is the InChIKey of 1-methyl-5-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-indol-2-one?
The InChIKey is JLURBYLDARJLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-3-11-26-21(15-7-5-4-6-8-15)23-24-22(26)29-14-19(27)16-9-10-18-17(12-16)13-20(28)25(18)2/h3-10,12H,1,11,13-14H2,2H3.
What are the key properties of 1-methyl-5-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-indol-2-one?
1-methyl-5-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-indol-2-one has a molecular weight of 404.50 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-indol-2-one is sourced from PubChem (CID 8738081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).