1-(2-methylpyrimidin-4-yl)-4-(3-methylsulfinylpropoxy)indole

C17H19N3O2S — CID 143892929

IUPAC1-(2-methylpyrimidin-4-yl)-4-(3-methylsulfinylpropoxy)indole
SMILESCc1nccc(-n2ccc3c(OCCCS(C)=O)cccc32)n1
InChIInChI=1S/C17H19N3O2S/c1-13-18-9-7-17(19-13)20-10-8-14-15(20)5-3-6-16(14)22-11-4-12-23(2)21/h3,5-10H,4,11-12H2,1-2H3
InChIKeyBNDKXDUCADKTOZ-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.88
Rot. Bonds6

About 1-(2-methylpyrimidin-4-yl)-4-(3-methylsulfinylpropoxy)indole

1-(2-methylpyrimidin-4-yl)-4-(3-methylsulfinylpropoxy)indole (PubChem CID 143892929) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-(2-methylpyrimidin-4-yl)-4-(3-methylsulfinylpropoxy)indole.

Molecular Properties

Compound Name1-(2-methylpyrimidin-4-yl)-4-(3-methylsulfinylpropoxy)indole
PubChem CID143892929
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-(2-methylpyrimidin-4-yl)-4-(3-methylsulfinylpropoxy)indole
SMILESCc1nccc(-n2ccc3c(OCCCS(C)=O)cccc32)n1
InChIInChI=1S/C17H19N3O2S/c1-13-18-9-7-17(19-13)20-10-8-14-15(20)5-3-6-16(14)22-11-4-12-23(2)21/h3,5-10H,4,11-12H2,1-2H3
InChIKeyBNDKXDUCADKTOZ-UHFFFAOYSA-N
XLogP2.88
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(2-methylpyrimidin-4-yl)-4-(3-methylsulfinylpropoxy)indole?
The IUPAC name of 1-(2-methylpyrimidin-4-yl)-4-(3-methylsulfinylpropoxy)indole (CID 143892929) is 1-(2-methylpyrimidin-4-yl)-4-(3-methylsulfinylpropoxy)indole.
What is the SMILES notation for 1-(2-methylpyrimidin-4-yl)-4-(3-methylsulfinylpropoxy)indole?
The canonical SMILES for 1-(2-methylpyrimidin-4-yl)-4-(3-methylsulfinylpropoxy)indole is Cc1nccc(-n2ccc3c(OCCCS(C)=O)cccc32)n1.
What is the InChIKey of 1-(2-methylpyrimidin-4-yl)-4-(3-methylsulfinylpropoxy)indole?
The InChIKey is BNDKXDUCADKTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-13-18-9-7-17(19-13)20-10-8-14-15(20)5-3-6-16(14)22-11-4-12-23(2)21/h3,5-10H,4,11-12H2,1-2H3.
What are the key properties of 1-(2-methylpyrimidin-4-yl)-4-(3-methylsulfinylpropoxy)indole?
1-(2-methylpyrimidin-4-yl)-4-(3-methylsulfinylpropoxy)indole has a molecular weight of 329.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrimidin-4-yl)-4-(3-methylsulfinylpropoxy)indole is sourced from PubChem (CID 143892929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).