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

C20H30N4O4S — CID 138595361

IUPACpropyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCCOC(=O)c1cnc2[nH]ccc2c1N(C)C1CCC(CS(=O)(=O)NC)CC1
InChIInChI=1S/C20H30N4O4S/c1-4-11-28-20(25)17-12-23-19-16(9-10-22-19)18(17)24(3)15-7-5-14(6-8-15)13-29(26,27)21-2/h9-10,12,14-15,21H,4-8,11,13H2,1-3H3,(H,22,23)
InChIKeyWTJIYHVQPIGTBL-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.67
Rot. Bonds8

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

propyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595361) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is propyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138595361
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Namepropyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCCOC(=O)c1cnc2[nH]ccc2c1N(C)C1CCC(CS(=O)(=O)NC)CC1
InChIInChI=1S/C20H30N4O4S/c1-4-11-28-20(25)17-12-23-19-16(9-10-22-19)18(17)24(3)15-7-5-14(6-8-15)13-29(26,27)21-2/h9-10,12,14-15,21H,4-8,11,13H2,1-3H3,(H,22,23)
InChIKeyWTJIYHVQPIGTBL-UHFFFAOYSA-N
XLogP2.67
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of propyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595361) is propyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for propyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for propyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCCOC(=O)c1cnc2[nH]ccc2c1N(C)C1CCC(CS(=O)(=O)NC)CC1.
What is the InChIKey of propyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is WTJIYHVQPIGTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-4-11-28-20(25)17-12-23-19-16(9-10-22-19)18(17)24(3)15-7-5-14(6-8-15)13-29(26,27)21-2/h9-10,12,14-15,21H,4-8,11,13H2,1-3H3,(H,22,23).
What are the key properties of propyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
propyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).