1-(2-butylsulfanylpyrimidin-4-yl)-4-methoxyindole-3-carboxamide

C18H20N4O2S — CID 69312052

IUPAC1-(2-butylsulfanylpyrimidin-4-yl)-4-methoxyindole-3-carboxamide
SMILESCCCCSc1nccc(-n2cc(C(N)=O)c3c(OC)cccc32)n1
InChIInChI=1S/C18H20N4O2S/c1-3-4-10-25-18-20-9-8-15(21-18)22-11-12(17(19)23)16-13(22)6-5-7-14(16)24-2/h5-9,11H,3-4,10H2,1-2H3,(H2,19,23)
InChIKeySQOKLPPTTKTTLR-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.42
Rot. Bonds7

About 1-(2-butylsulfanylpyrimidin-4-yl)-4-methoxyindole-3-carboxamide

1-(2-butylsulfanylpyrimidin-4-yl)-4-methoxyindole-3-carboxamide (PubChem CID 69312052) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-(2-butylsulfanylpyrimidin-4-yl)-4-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-(2-butylsulfanylpyrimidin-4-yl)-4-methoxyindole-3-carboxamide
PubChem CID69312052
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name1-(2-butylsulfanylpyrimidin-4-yl)-4-methoxyindole-3-carboxamide
SMILESCCCCSc1nccc(-n2cc(C(N)=O)c3c(OC)cccc32)n1
InChIInChI=1S/C18H20N4O2S/c1-3-4-10-25-18-20-9-8-15(21-18)22-11-12(17(19)23)16-13(22)6-5-7-14(16)24-2/h5-9,11H,3-4,10H2,1-2H3,(H2,19,23)
InChIKeySQOKLPPTTKTTLR-UHFFFAOYSA-N
XLogP3.42
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-butylsulfanylpyrimidin-4-yl)-4-methoxyindole-3-carboxamide?
The IUPAC name of 1-(2-butylsulfanylpyrimidin-4-yl)-4-methoxyindole-3-carboxamide (CID 69312052) is 1-(2-butylsulfanylpyrimidin-4-yl)-4-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-(2-butylsulfanylpyrimidin-4-yl)-4-methoxyindole-3-carboxamide?
The canonical SMILES for 1-(2-butylsulfanylpyrimidin-4-yl)-4-methoxyindole-3-carboxamide is CCCCSc1nccc(-n2cc(C(N)=O)c3c(OC)cccc32)n1.
What is the InChIKey of 1-(2-butylsulfanylpyrimidin-4-yl)-4-methoxyindole-3-carboxamide?
The InChIKey is SQOKLPPTTKTTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-3-4-10-25-18-20-9-8-15(21-18)22-11-12(17(19)23)16-13(22)6-5-7-14(16)24-2/h5-9,11H,3-4,10H2,1-2H3,(H2,19,23).
What are the key properties of 1-(2-butylsulfanylpyrimidin-4-yl)-4-methoxyindole-3-carboxamide?
1-(2-butylsulfanylpyrimidin-4-yl)-4-methoxyindole-3-carboxamide has a molecular weight of 356.45 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanylpyrimidin-4-yl)-4-methoxyindole-3-carboxamide is sourced from PubChem (CID 69312052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).