3-[5-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-1-methyl-N-methylsulfonylindole-6-carboxamide

C21H25N3O5S — CID 155547824

IUPAC3-[5-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-1-methyl-N-methylsulfonylindole-6-carboxamide
SMILESCOc1cc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cnc1OCC(C)C
InChIInChI=1S/C21H25N3O5S/c1-13(2)12-29-21-19(28-4)9-15(10-22-21)17-11-24(3)18-8-14(6-7-16(17)18)20(25)23-30(5,26)27/h6-11,13H,12H2,1-5H3,(H,23,25)
InChIKeyVDONYMWVAWWVER-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.97
Rot. Bonds7

About 3-[5-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-1-methyl-N-methylsulfonylindole-6-carboxamide

3-[5-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-1-methyl-N-methylsulfonylindole-6-carboxamide (PubChem CID 155547824) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-[5-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-1-methyl-N-methylsulfonylindole-6-carboxamide.

Molecular Properties

Compound Name3-[5-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-1-methyl-N-methylsulfonylindole-6-carboxamide
PubChem CID155547824
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name3-[5-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-1-methyl-N-methylsulfonylindole-6-carboxamide
SMILESCOc1cc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cnc1OCC(C)C
InChIInChI=1S/C21H25N3O5S/c1-13(2)12-29-21-19(28-4)9-15(10-22-21)17-11-24(3)18-8-14(6-7-16(17)18)20(25)23-30(5,26)27/h6-11,13H,12H2,1-5H3,(H,23,25)
InChIKeyVDONYMWVAWWVER-UHFFFAOYSA-N
XLogP2.97
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-1-methyl-N-methylsulfonylindole-6-carboxamide?
The IUPAC name of 3-[5-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-1-methyl-N-methylsulfonylindole-6-carboxamide (CID 155547824) is 3-[5-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-1-methyl-N-methylsulfonylindole-6-carboxamide.
What is the SMILES notation for 3-[5-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-1-methyl-N-methylsulfonylindole-6-carboxamide?
The canonical SMILES for 3-[5-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-1-methyl-N-methylsulfonylindole-6-carboxamide is COc1cc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cnc1OCC(C)C.
What is the InChIKey of 3-[5-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-1-methyl-N-methylsulfonylindole-6-carboxamide?
The InChIKey is VDONYMWVAWWVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-13(2)12-29-21-19(28-4)9-15(10-22-21)17-11-24(3)18-8-14(6-7-16(17)18)20(25)23-30(5,26)27/h6-11,13H,12H2,1-5H3,(H,23,25).
What are the key properties of 3-[5-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-1-methyl-N-methylsulfonylindole-6-carboxamide?
3-[5-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-1-methyl-N-methylsulfonylindole-6-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-1-methyl-N-methylsulfonylindole-6-carboxamide is sourced from PubChem (CID 155547824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).