ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C19H28N4O4S — CID 138595381

IUPACethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N(C)C1CCC(CS(=O)(=O)NC)CC1
InChIInChI=1S/C19H28N4O4S/c1-4-27-19(24)16-11-22-18-15(9-10-21-18)17(16)23(3)14-7-5-13(6-8-14)12-28(25,26)20-2/h9-11,13-14,20H,4-8,12H2,1-3H3,(H,21,22)
InChIKeyZKMPFTPNEMYPBJ-UHFFFAOYSA-N
MW408.52 g/mol
LogP2.28
Rot. Bonds7

About ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595381) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138595381
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Nameethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N(C)C1CCC(CS(=O)(=O)NC)CC1
InChIInChI=1S/C19H28N4O4S/c1-4-27-19(24)16-11-22-18-15(9-10-21-18)17(16)23(3)14-7-5-13(6-8-14)12-28(25,26)20-2/h9-11,13-14,20H,4-8,12H2,1-3H3,(H,21,22)
InChIKeyZKMPFTPNEMYPBJ-UHFFFAOYSA-N
XLogP2.28
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Related Compounds

potassium;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2-methylpropan-2-olate
CID 161422189
1-[4-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]cyclohexyl]-N-methylmethanesulfonamide
CID 118387042
ethyl 4-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624616
ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624764
ethyl 1-iodosulfanyl-4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624638
ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 70792121
N-cyclobutyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 59252667
ethyl 4-[[(1S,3S)-3-methylcyclopentyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 159438356
ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride
CID 163229869
ethyl 4-[[(1S,3S)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67277237
N-[2-(4-methylphenyl)ethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 53250201
N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 53251158

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595381) is ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1N(C)C1CCC(CS(=O)(=O)NC)CC1.
What is the InChIKey of ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is ZKMPFTPNEMYPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-4-27-19(24)16-11-22-18-15(9-10-21-18)17(16)23(3)14-7-5-13(6-8-14)12-28(25,26)20-2/h9-11,13-14,20H,4-8,12H2,1-3H3,(H,21,22).
What are the key properties of ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 408.52 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).