tert-butyl 4-[[4-[4-(cyclohexylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate

C29H39N5O4S — CID 59744569

IUPACtert-butyl 4-[[4-[4-(cyclohexylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc3c(-c4ccc(S(=O)(=O)NC5CCCCC5)cc4)ccnc3[nH]2)CC1
InChIInChI=1S/C29H39N5O4S/c1-29(2,3)38-28(35)34-17-15-33(16-18-34)20-23-19-26-25(13-14-30-27(26)31-23)21-9-11-24(12-10-21)39(36,37)32-22-7-5-4-6-8-22/h9-14,19,22,32H,4-8,15-18,20H2,1-3H3,(H,30,31)
InChIKeyXSXSTSCTEFOXEJ-UHFFFAOYSA-N
MW553.73 g/mol
LogP4.89
Rot. Bonds6

About tert-butyl 4-[[4-[4-(cyclohexylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[4-(cyclohexylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 59744569) has the molecular formula C29H39N5O4S and a molecular weight of 553.73 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-(cyclohexylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[4-(cyclohexylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate
PubChem CID59744569
Molecular FormulaC29H39N5O4S
Molecular Weight553.73 g/mol
Exact Mass553.27
IUPAC Nametert-butyl 4-[[4-[4-(cyclohexylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc3c(-c4ccc(S(=O)(=O)NC5CCCCC5)cc4)ccnc3[nH]2)CC1
InChIInChI=1S/C29H39N5O4S/c1-29(2,3)38-28(35)34-17-15-33(16-18-34)20-23-19-26-25(13-14-30-27(26)31-23)21-9-11-24(12-10-21)39(36,37)32-22-7-5-4-6-8-22/h9-14,19,22,32H,4-8,15-18,20H2,1-3H3,(H,30,31)
InChIKeyXSXSTSCTEFOXEJ-UHFFFAOYSA-N
XLogP4.89
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[4-[4-(cyclohexylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-(cyclohexylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[4-(cyclohexylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate (CID 59744569) is tert-butyl 4-[[4-[4-(cyclohexylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[4-(cyclohexylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[4-(cyclohexylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc3c(-c4ccc(S(=O)(=O)NC5CCCCC5)cc4)ccnc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[4-(cyclohexylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is XSXSTSCTEFOXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4S/c1-29(2,3)38-28(35)34-17-15-33(16-18-34)20-23-19-26-25(13-14-30-27(26)31-23)21-9-11-24(12-10-21)39(36,37)32-22-7-5-4-6-8-22/h9-14,19,22,32H,4-8,15-18,20H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl 4-[[4-[4-(cyclohexylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[4-(cyclohexylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 553.73 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-(cyclohexylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 59744569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).