7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-3-yloxy)phenyl]pyrrolo[2,3-c]pyridine

C21H24N2O5S — CID 90416100

IUPAC7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-3-yloxy)phenyl]pyrrolo[2,3-c]pyridine
SMILESCOc1nccc2c(-c3cc(S(C)(=O)=O)ccc3OC3CCCOC3)cn(C)c12
InChIInChI=1S/C21H24N2O5S/c1-23-12-18(16-8-9-22-21(26-2)20(16)23)17-11-15(29(3,24)25)6-7-19(17)28-14-5-4-10-27-13-14/h6-9,11-12,14H,4-5,10,13H2,1-3H3
InChIKeyGRXSJMAAUHFWQR-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.21
Rot. Bonds5

About 7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-3-yloxy)phenyl]pyrrolo[2,3-c]pyridine

7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-3-yloxy)phenyl]pyrrolo[2,3-c]pyridine (PubChem CID 90416100) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-3-yloxy)phenyl]pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-3-yloxy)phenyl]pyrrolo[2,3-c]pyridine
PubChem CID90416100
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-3-yloxy)phenyl]pyrrolo[2,3-c]pyridine
SMILESCOc1nccc2c(-c3cc(S(C)(=O)=O)ccc3OC3CCCOC3)cn(C)c12
InChIInChI=1S/C21H24N2O5S/c1-23-12-18(16-8-9-22-21(26-2)20(16)23)17-11-15(29(3,24)25)6-7-19(17)28-14-5-4-10-27-13-14/h6-9,11-12,14H,4-5,10,13H2,1-3H3
InChIKeyGRXSJMAAUHFWQR-UHFFFAOYSA-N
XLogP3.21
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-3-yloxy)phenyl]pyrrolo[2,3-c]pyridine?
The IUPAC name of 7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-3-yloxy)phenyl]pyrrolo[2,3-c]pyridine (CID 90416100) is 7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-3-yloxy)phenyl]pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-3-yloxy)phenyl]pyrrolo[2,3-c]pyridine?
The canonical SMILES for 7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-3-yloxy)phenyl]pyrrolo[2,3-c]pyridine is COc1nccc2c(-c3cc(S(C)(=O)=O)ccc3OC3CCCOC3)cn(C)c12.
What is the InChIKey of 7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-3-yloxy)phenyl]pyrrolo[2,3-c]pyridine?
The InChIKey is GRXSJMAAUHFWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-23-12-18(16-8-9-22-21(26-2)20(16)23)17-11-15(29(3,24)25)6-7-19(17)28-14-5-4-10-27-13-14/h6-9,11-12,14H,4-5,10,13H2,1-3H3.
What are the key properties of 7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-3-yloxy)phenyl]pyrrolo[2,3-c]pyridine?
7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-3-yloxy)phenyl]pyrrolo[2,3-c]pyridine has a molecular weight of 416.50 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-3-yloxy)phenyl]pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 90416100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).