methyl 4-[[5-acetamido-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate

C23H26N4O5S — CID 67342617

IUPACmethyl 4-[[5-acetamido-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2c(NC(C)=O)cnc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H26N4O5S/c1-15(28)25-20-14-24-22-19(12-13-27(22)33(30,31)18-6-4-3-5-7-18)21(20)26-17-10-8-16(9-11-17)23(29)32-2/h3-7,12-14,16-17H,8-11H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyZKQXLODTSGFQMF-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.38
Rot. Bonds6

About methyl 4-[[5-acetamido-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate

methyl 4-[[5-acetamido-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate (PubChem CID 67342617) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is methyl 4-[[5-acetamido-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-acetamido-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate
PubChem CID67342617
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Namemethyl 4-[[5-acetamido-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2c(NC(C)=O)cnc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H26N4O5S/c1-15(28)25-20-14-24-22-19(12-13-27(22)33(30,31)18-6-4-3-5-7-18)21(20)26-17-10-8-16(9-11-17)23(29)32-2/h3-7,12-14,16-17H,8-11H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyZKQXLODTSGFQMF-UHFFFAOYSA-N
XLogP3.38
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[5-acetamido-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-acetamido-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[5-acetamido-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate (CID 67342617) is methyl 4-[[5-acetamido-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[5-acetamido-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[5-acetamido-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(Nc2c(NC(C)=O)cnc3c2ccn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of methyl 4-[[5-acetamido-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is ZKQXLODTSGFQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-15(28)25-20-14-24-22-19(12-13-27(22)33(30,31)18-6-4-3-5-7-18)21(20)26-17-10-8-16(9-11-17)23(29)32-2/h3-7,12-14,16-17H,8-11H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of methyl 4-[[5-acetamido-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate?
methyl 4-[[5-acetamido-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-acetamido-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67342617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).