ethyl 4-(cyclohexylamino)-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C23H27N3O4S — CID 123680679

IUPACethyl 4-(cyclohexylamino)-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)c2ccc(C)cc2)nc2[nH]ccc2c1NC1CCCCC1
InChIInChI=1S/C23H27N3O4S/c1-3-30-23(27)19-20(25-16-7-5-4-6-8-16)18-13-14-24-21(18)26-22(19)31(28,29)17-11-9-15(2)10-12-17/h9-14,16H,3-8H2,1-2H3,(H2,24,25,26)
InChIKeyDLBWFFYTDPNUEF-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.63
Rot. Bonds6

About ethyl 4-(cyclohexylamino)-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-(cyclohexylamino)-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 123680679) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is ethyl 4-(cyclohexylamino)-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyclohexylamino)-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID123680679
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Nameethyl 4-(cyclohexylamino)-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)c2ccc(C)cc2)nc2[nH]ccc2c1NC1CCCCC1
InChIInChI=1S/C23H27N3O4S/c1-3-30-23(27)19-20(25-16-7-5-4-6-8-16)18-13-14-24-21(18)26-22(19)31(28,29)17-11-9-15(2)10-12-17/h9-14,16H,3-8H2,1-2H3,(H2,24,25,26)
InChIKeyDLBWFFYTDPNUEF-UHFFFAOYSA-N
XLogP4.63
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[3-(2-methylprop-2-enoylamino)-4-methylsulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599503
Ethyl 4-[4-[(4-methylphenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 127043512
US10981906, Example 92
CID 138595340
US10981906, Example 94
CID 138595381
Ethyl 4-[(4-fluorophenyl)sulfonylmethylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 22322157
Ethyl 1-benzyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 22322174
Ethyl 4-({7-[(4-methylphenyl)sulfonyl]-4-[(2,2,2-trifluoroethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzoate
CID 59648368
ethyl 4-[(7-fluoro-4-tricyclo[4.2.0.03,8]octa-5,7-dienyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 70792150
Ethyl 3-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-(trifluoromethyl)thiophene-2-carboxylate
CID 90770349
2-fluoroethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595404
2-fluoroethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624651
Ethyl 4-[(4-fluorophenyl)sulfonylmethylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 140494607

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclohexylamino)-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(cyclohexylamino)-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 123680679) is ethyl 4-(cyclohexylamino)-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(cyclohexylamino)-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(cyclohexylamino)-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1c(S(=O)(=O)c2ccc(C)cc2)nc2[nH]ccc2c1NC1CCCCC1.
What is the InChIKey of ethyl 4-(cyclohexylamino)-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is DLBWFFYTDPNUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-3-30-23(27)19-20(25-16-7-5-4-6-8-16)18-13-14-24-21(18)26-22(19)31(28,29)17-11-9-15(2)10-12-17/h9-14,16H,3-8H2,1-2H3,(H2,24,25,26).
What are the key properties of ethyl 4-(cyclohexylamino)-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-(cyclohexylamino)-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclohexylamino)-6-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 123680679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).