3-hydroxy-1-methyl-6-pentylsulfanyl-3H-indol-2-one

C14H19NO2S — CID 107762018

IUPAC3-hydroxy-1-methyl-6-pentylsulfanyl-3H-indol-2-one
SMILESCCCCCSc1ccc2c(c1)N(C)C(=O)C2O
InChIInChI=1S/C14H19NO2S/c1-3-4-5-8-18-10-6-7-11-12(9-10)15(2)14(17)13(11)16/h6-7,9,13,16H,3-5,8H2,1-2H3
InChIKeyAPPGNFUXMFTYOX-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.98
Rot. Bonds5

About 3-hydroxy-1-methyl-6-pentylsulfanyl-3H-indol-2-one

3-hydroxy-1-methyl-6-pentylsulfanyl-3H-indol-2-one (PubChem CID 107762018) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-6-pentylsulfanyl-3H-indol-2-one.

Molecular Properties

Compound Name3-hydroxy-1-methyl-6-pentylsulfanyl-3H-indol-2-one
PubChem CID107762018
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3-hydroxy-1-methyl-6-pentylsulfanyl-3H-indol-2-one
SMILESCCCCCSc1ccc2c(c1)N(C)C(=O)C2O
InChIInChI=1S/C14H19NO2S/c1-3-4-5-8-18-10-6-7-11-12(9-10)15(2)14(17)13(11)16/h6-7,9,13,16H,3-5,8H2,1-2H3
InChIKeyAPPGNFUXMFTYOX-UHFFFAOYSA-N
XLogP2.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-methyl-6-pentylsulfanyl-3H-indol-2-one?
The IUPAC name of 3-hydroxy-1-methyl-6-pentylsulfanyl-3H-indol-2-one (CID 107762018) is 3-hydroxy-1-methyl-6-pentylsulfanyl-3H-indol-2-one.
What is the SMILES notation for 3-hydroxy-1-methyl-6-pentylsulfanyl-3H-indol-2-one?
The canonical SMILES for 3-hydroxy-1-methyl-6-pentylsulfanyl-3H-indol-2-one is CCCCCSc1ccc2c(c1)N(C)C(=O)C2O.
What is the InChIKey of 3-hydroxy-1-methyl-6-pentylsulfanyl-3H-indol-2-one?
The InChIKey is APPGNFUXMFTYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-3-4-5-8-18-10-6-7-11-12(9-10)15(2)14(17)13(11)16/h6-7,9,13,16H,3-5,8H2,1-2H3.
What are the key properties of 3-hydroxy-1-methyl-6-pentylsulfanyl-3H-indol-2-one?
3-hydroxy-1-methyl-6-pentylsulfanyl-3H-indol-2-one has a molecular weight of 265.38 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-methyl-6-pentylsulfanyl-3H-indol-2-one is sourced from PubChem (CID 107762018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).