1-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-4-(2-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-one

C24H23FN2O5S — CID 159601611

IUPAC1-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-4-(2-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-one
SMILESCOc1ccc(C(CS(C)(=O)=O)N2C(=O)Cc3c(-c4ccccc4F)ccnc32)cc1OC
InChIInChI=1S/C24H23FN2O5S/c1-31-21-9-8-15(12-22(21)32-2)20(14-33(3,29)30)27-23(28)13-18-16(10-11-26-24(18)27)17-6-4-5-7-19(17)25/h4-12,20H,13-14H2,1-3H3
InChIKeyCBHLKRMONQOTSW-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.58
Rot. Bonds7

About 1-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-4-(2-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-one

1-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-4-(2-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 159601611) has the molecular formula C24H23FN2O5S and a molecular weight of 470.52 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-4-(2-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-4-(2-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID159601611
Molecular FormulaC24H23FN2O5S
Molecular Weight470.52 g/mol
Exact Mass470.13
IUPAC Name1-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-4-(2-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-one
SMILESCOc1ccc(C(CS(C)(=O)=O)N2C(=O)Cc3c(-c4ccccc4F)ccnc32)cc1OC
InChIInChI=1S/C24H23FN2O5S/c1-31-21-9-8-15(12-22(21)32-2)20(14-33(3,29)30)27-23(28)13-18-16(10-11-26-24(18)27)17-6-4-5-7-19(17)25/h4-12,20H,13-14H2,1-3H3
InChIKeyCBHLKRMONQOTSW-UHFFFAOYSA-N
XLogP3.58
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-4-(2-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-4-(2-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-one (CID 159601611) is 1-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-4-(2-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-4-(2-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-4-(2-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-one is COc1ccc(C(CS(C)(=O)=O)N2C(=O)Cc3c(-c4ccccc4F)ccnc32)cc1OC.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-4-(2-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is CBHLKRMONQOTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O5S/c1-31-21-9-8-15(12-22(21)32-2)20(14-33(3,29)30)27-23(28)13-18-16(10-11-26-24(18)27)17-6-4-5-7-19(17)25/h4-12,20H,13-14H2,1-3H3.
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-4-(2-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-one?
1-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-4-(2-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 470.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]-4-(2-fluorophenyl)-3H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 159601611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).