3-anilino-6-[1-(2-methylsulfonylethylamino)ethyl]-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one

C23H27N5O3S — CID 129272946

IUPAC3-anilino-6-[1-(2-methylsulfonylethylamino)ethyl]-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
SMILESCC(NCCS(C)(=O)=O)N1CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccccc2)C1
InChIInChI=1S/C23H27N5O3S/c1-16(25-12-13-32(2,30)31)28-14-19-21(20(29)15-28)23(26-18-6-4-3-5-7-18)22(27-19)17-8-10-24-11-9-17/h3-11,16,25-27H,12-15H2,1-2H3
InChIKeyDLNPXWJJIAVEER-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.80
Rot. Bonds8

About 3-anilino-6-[1-(2-methylsulfonylethylamino)ethyl]-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one

3-anilino-6-[1-(2-methylsulfonylethylamino)ethyl]-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one (PubChem CID 129272946) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 3-anilino-6-[1-(2-methylsulfonylethylamino)ethyl]-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one.

Molecular Properties

Compound Name3-anilino-6-[1-(2-methylsulfonylethylamino)ethyl]-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
PubChem CID129272946
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name3-anilino-6-[1-(2-methylsulfonylethylamino)ethyl]-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
SMILESCC(NCCS(C)(=O)=O)N1CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccccc2)C1
InChIInChI=1S/C23H27N5O3S/c1-16(25-12-13-32(2,30)31)28-14-19-21(20(29)15-28)23(26-18-6-4-3-5-7-18)22(27-19)17-8-10-24-11-9-17/h3-11,16,25-27H,12-15H2,1-2H3
InChIKeyDLNPXWJJIAVEER-UHFFFAOYSA-N
XLogP2.80
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-6-[1-(2-methylsulfonylethylamino)ethyl]-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
The IUPAC name of 3-anilino-6-[1-(2-methylsulfonylethylamino)ethyl]-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one (CID 129272946) is 3-anilino-6-[1-(2-methylsulfonylethylamino)ethyl]-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one.
What is the SMILES notation for 3-anilino-6-[1-(2-methylsulfonylethylamino)ethyl]-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
The canonical SMILES for 3-anilino-6-[1-(2-methylsulfonylethylamino)ethyl]-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one is CC(NCCS(C)(=O)=O)N1CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccccc2)C1.
What is the InChIKey of 3-anilino-6-[1-(2-methylsulfonylethylamino)ethyl]-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
The InChIKey is DLNPXWJJIAVEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-16(25-12-13-32(2,30)31)28-14-19-21(20(29)15-28)23(26-18-6-4-3-5-7-18)22(27-19)17-8-10-24-11-9-17/h3-11,16,25-27H,12-15H2,1-2H3.
What are the key properties of 3-anilino-6-[1-(2-methylsulfonylethylamino)ethyl]-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
3-anilino-6-[1-(2-methylsulfonylethylamino)ethyl]-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one has a molecular weight of 453.57 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-6-[1-(2-methylsulfonylethylamino)ethyl]-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one is sourced from PubChem (CID 129272946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).