3-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one

C19H20N2O4S — CID 90416306

IUPAC3-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2cc[nH]c(=O)c21
InChIInChI=1S/C19H20N2O4S/c1-21-10-16(14-7-8-20-19(22)18(14)21)15-9-13(26(2,23)24)5-6-17(15)25-11-12-3-4-12/h5-10,12H,3-4,11H2,1-2H3,(H,20,22)
InChIKeyXSYYXABBACCQNI-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.73
Rot. Bonds5

About 3-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one

3-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 90416306) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name3-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID90416306
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name3-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2cc[nH]c(=O)c21
InChIInChI=1S/C19H20N2O4S/c1-21-10-16(14-7-8-20-19(22)18(14)21)15-9-13(26(2,23)24)5-6-17(15)25-11-12-3-4-12/h5-10,12H,3-4,11H2,1-2H3,(H,20,22)
InChIKeyXSYYXABBACCQNI-UHFFFAOYSA-N
XLogP2.73
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 3-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one (CID 90416306) is 3-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 3-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 3-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2cc[nH]c(=O)c21.
What is the InChIKey of 3-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is XSYYXABBACCQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-21-10-16(14-7-8-20-19(22)18(14)21)15-9-13(26(2,23)24)5-6-17(15)25-11-12-3-4-12/h5-10,12H,3-4,11H2,1-2H3,(H,20,22).
What are the key properties of 3-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
3-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 372.45 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 90416306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).