4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C21H26N4O2S — CID 135227144

IUPAC4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILES[H]N=S(C)(=O)c1ccc(NC2CCCCC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C21H26N4O2S/c1-25-13-18(16-10-11-23-20(16)21(25)26)17-12-15(28(2,22)27)8-9-19(17)24-14-6-4-3-5-7-14/h8-14,22-24H,3-7H2,1-2H3
InChIKeyQLQMXAIOYJDJML-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.31
Rot. Bonds4

About 4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 135227144) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID135227144
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILES[H]N=S(C)(=O)c1ccc(NC2CCCCC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C21H26N4O2S/c1-25-13-18(16-10-11-23-20(16)21(25)26)17-12-15(28(2,22)27)8-9-19(17)24-14-6-4-3-5-7-14/h8-14,22-24H,3-7H2,1-2H3
InChIKeyQLQMXAIOYJDJML-UHFFFAOYSA-N
XLogP4.31
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 135227144) is 4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is [H]N=S(C)(=O)c1ccc(NC2CCCCC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.
What is the InChIKey of 4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is QLQMXAIOYJDJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-25-13-18(16-10-11-23-20(16)21(25)26)17-12-15(28(2,22)27)8-9-19(17)24-14-6-4-3-5-7-14/h8-14,22-24H,3-7H2,1-2H3.
What are the key properties of 4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 398.53 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 135227144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).