5-methyl-4-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione

C12H11NO2S — CID 169455960

IUPAC5-methyl-4-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione
SMILESCc1ccc2c(c1C=CCS)C(=O)C(=O)N2
InChIInChI=1S/C12H11NO2S/c1-7-4-5-9-10(8(7)3-2-6-16)11(14)12(15)13-9/h2-5,16H,6H2,1H3,(H,13,14,15)
InChIKeyKZDPWTCDKVMFOC-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.07
Rot. Bonds2

About 5-methyl-4-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione

5-methyl-4-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione (PubChem CID 169455960) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 5-methyl-4-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-methyl-4-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione
PubChem CID169455960
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name5-methyl-4-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione
SMILESCc1ccc2c(c1C=CCS)C(=O)C(=O)N2
InChIInChI=1S/C12H11NO2S/c1-7-4-5-9-10(8(7)3-2-6-16)11(14)12(15)13-9/h2-5,16H,6H2,1H3,(H,13,14,15)
InChIKeyKZDPWTCDKVMFOC-UHFFFAOYSA-N
XLogP2.07
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione?
The IUPAC name of 5-methyl-4-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione (CID 169455960) is 5-methyl-4-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione.
What is the SMILES notation for 5-methyl-4-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione?
The canonical SMILES for 5-methyl-4-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione is Cc1ccc2c(c1C=CCS)C(=O)C(=O)N2.
What is the InChIKey of 5-methyl-4-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione?
The InChIKey is KZDPWTCDKVMFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-7-4-5-9-10(8(7)3-2-6-16)11(14)12(15)13-9/h2-5,16H,6H2,1H3,(H,13,14,15).
What are the key properties of 5-methyl-4-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione?
5-methyl-4-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione has a molecular weight of 233.29 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(3-sulfanylprop-1-enyl)-1H-indole-2,3-dione is sourced from PubChem (CID 169455960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).