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

C18H26N4O4S — CID 138595340

IUPACethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1NC1CCC(CS(=O)(=O)NC)CC1
InChIInChI=1S/C18H26N4O4S/c1-3-26-18(23)15-10-21-17-14(8-9-20-17)16(15)22-13-6-4-12(5-7-13)11-27(24,25)19-2/h8-10,12-13,19H,3-7,11H2,1-2H3,(H2,20,21,22)
InChIKeyXYSKMAYTMIAHQY-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.26
Rot. Bonds7

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

ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595340) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138595340
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Nameethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1NC1CCC(CS(=O)(=O)NC)CC1
InChIInChI=1S/C18H26N4O4S/c1-3-26-18(23)15-10-21-17-14(8-9-20-17)16(15)22-13-6-4-12(5-7-13)11-27(24,25)19-2/h8-10,12-13,19H,3-7,11H2,1-2H3,(H2,20,21,22)
InChIKeyXYSKMAYTMIAHQY-UHFFFAOYSA-N
XLogP2.26
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595340) is ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1NC1CCC(CS(=O)(=O)NC)CC1.
What is the InChIKey of ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is XYSKMAYTMIAHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-3-26-18(23)15-10-21-17-14(8-9-20-17)16(15)22-13-6-4-12(5-7-13)11-27(24,25)19-2/h8-10,12-13,19H,3-7,11H2,1-2H3,(H2,20,21,22).
What are the key properties of ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 394.50 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).