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

C21H18N2O4S — CID 90417643

IUPAC1-methyl-3-(5-methylsulfonyl-2-phenoxyphenyl)-6H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccccc2)c2cc[nH]c(=O)c21
InChIInChI=1S/C21H18N2O4S/c1-23-13-18(16-10-11-22-21(24)20(16)23)17-12-15(28(2,25)26)8-9-19(17)27-14-6-4-3-5-7-14/h3-13H,1-2H3,(H,22,24)
InChIKeyYCCIGZDTXLSNIN-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.73
Rot. Bonds4

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

1-methyl-3-(5-methylsulfonyl-2-phenoxyphenyl)-6H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 90417643) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-methyl-3-(5-methylsulfonyl-2-phenoxyphenyl)-6H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name1-methyl-3-(5-methylsulfonyl-2-phenoxyphenyl)-6H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID90417643
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name1-methyl-3-(5-methylsulfonyl-2-phenoxyphenyl)-6H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccccc2)c2cc[nH]c(=O)c21
InChIInChI=1S/C21H18N2O4S/c1-23-13-18(16-10-11-22-21(24)20(16)23)17-12-15(28(2,25)26)8-9-19(17)27-14-6-4-3-5-7-14/h3-13H,1-2H3,(H,22,24)
InChIKeyYCCIGZDTXLSNIN-UHFFFAOYSA-N
XLogP3.73
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(5-methylsulfonyl-2-phenoxyphenyl)-6H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 1-methyl-3-(5-methylsulfonyl-2-phenoxyphenyl)-6H-pyrrolo[2,3-c]pyridin-7-one (CID 90417643) is 1-methyl-3-(5-methylsulfonyl-2-phenoxyphenyl)-6H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 1-methyl-3-(5-methylsulfonyl-2-phenoxyphenyl)-6H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 1-methyl-3-(5-methylsulfonyl-2-phenoxyphenyl)-6H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccccc2)c2cc[nH]c(=O)c21.
What is the InChIKey of 1-methyl-3-(5-methylsulfonyl-2-phenoxyphenyl)-6H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is YCCIGZDTXLSNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-23-13-18(16-10-11-22-21(24)20(16)23)17-12-15(28(2,25)26)8-9-19(17)27-14-6-4-3-5-7-14/h3-13H,1-2H3,(H,22,24).
What are the key properties of 1-methyl-3-(5-methylsulfonyl-2-phenoxyphenyl)-6H-pyrrolo[2,3-c]pyridin-7-one?
1-methyl-3-(5-methylsulfonyl-2-phenoxyphenyl)-6H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 394.45 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(5-methylsulfonyl-2-phenoxyphenyl)-6H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 90417643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).