7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-4-ylmethoxy)phenyl]pyrrolo[2,3-c]pyridine

C22H26N2O5S — CID 90417026

IUPAC7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-4-ylmethoxy)phenyl]pyrrolo[2,3-c]pyridine
SMILESCOc1nccc2c(-c3cc(S(C)(=O)=O)ccc3OCC3CCOCC3)cn(C)c12
InChIInChI=1S/C22H26N2O5S/c1-24-13-19(17-6-9-23-22(27-2)21(17)24)18-12-16(30(3,25)26)4-5-20(18)29-14-15-7-10-28-11-8-15/h4-6,9,12-13,15H,7-8,10-11,14H2,1-3H3
InChIKeyMZKHESKAYZSZGC-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.46
Rot. Bonds6

About 7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-4-ylmethoxy)phenyl]pyrrolo[2,3-c]pyridine

7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-4-ylmethoxy)phenyl]pyrrolo[2,3-c]pyridine (PubChem CID 90417026) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-4-ylmethoxy)phenyl]pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-4-ylmethoxy)phenyl]pyrrolo[2,3-c]pyridine
PubChem CID90417026
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-4-ylmethoxy)phenyl]pyrrolo[2,3-c]pyridine
SMILESCOc1nccc2c(-c3cc(S(C)(=O)=O)ccc3OCC3CCOCC3)cn(C)c12
InChIInChI=1S/C22H26N2O5S/c1-24-13-19(17-6-9-23-22(27-2)21(17)24)18-12-16(30(3,25)26)4-5-20(18)29-14-15-7-10-28-11-8-15/h4-6,9,12-13,15H,7-8,10-11,14H2,1-3H3
InChIKeyMZKHESKAYZSZGC-UHFFFAOYSA-N
XLogP3.46
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.46
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-4-ylmethoxy)phenyl]pyrrolo[2,3-c]pyridine?
The IUPAC name of 7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-4-ylmethoxy)phenyl]pyrrolo[2,3-c]pyridine (CID 90417026) is 7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-4-ylmethoxy)phenyl]pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-4-ylmethoxy)phenyl]pyrrolo[2,3-c]pyridine?
The canonical SMILES for 7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-4-ylmethoxy)phenyl]pyrrolo[2,3-c]pyridine is COc1nccc2c(-c3cc(S(C)(=O)=O)ccc3OCC3CCOCC3)cn(C)c12.
What is the InChIKey of 7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-4-ylmethoxy)phenyl]pyrrolo[2,3-c]pyridine?
The InChIKey is MZKHESKAYZSZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-24-13-19(17-6-9-23-22(27-2)21(17)24)18-12-16(30(3,25)26)4-5-20(18)29-14-15-7-10-28-11-8-15/h4-6,9,12-13,15H,7-8,10-11,14H2,1-3H3.
What are the key properties of 7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-4-ylmethoxy)phenyl]pyrrolo[2,3-c]pyridine?
7-methoxy-1-methyl-3-[5-methylsulfonyl-2-(oxan-4-ylmethoxy)phenyl]pyrrolo[2,3-c]pyridine has a molecular weight of 430.53 g/mol, XLogP of 3.46, 6 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-4-ylmethoxy)phenyl]pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 90417026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).