ethyl 4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate

C23H27N3O4S — CID 58558104

IUPACethyl 4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1NC1CCCCC1
InChIInChI=1S/C23H27N3O4S/c1-3-30-23(27)20-15-24-22-19(21(20)25-17-7-5-4-6-8-17)13-14-26(22)31(28,29)18-11-9-16(2)10-12-18/h9-15,17H,3-8H2,1-2H3,(H,24,25)
InChIKeyOPJGISGGISQEIX-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.50
Rot. Bonds6

About ethyl 4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 58558104) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is ethyl 4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID58558104
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Nameethyl 4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1NC1CCCCC1
InChIInChI=1S/C23H27N3O4S/c1-3-30-23(27)20-15-24-22-19(21(20)25-17-7-5-4-6-8-17)13-14-26(22)31(28,29)18-11-9-16(2)10-12-18/h9-15,17H,3-8H2,1-2H3,(H,24,25)
InChIKeyOPJGISGGISQEIX-UHFFFAOYSA-N
XLogP4.50
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate (CID 58558104) is ethyl 4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1NC1CCCCC1.
What is the InChIKey of ethyl 4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is OPJGISGGISQEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-3-30-23(27)20-15-24-22-19(21(20)25-17-7-5-4-6-8-17)13-14-26(22)31(28,29)18-11-9-16(2)10-12-18/h9-15,17H,3-8H2,1-2H3,(H,24,25).
What are the key properties of ethyl 4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 58558104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).