ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C28H26N6O3 — CID 57394913

IUPACethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(-c3cn(CC)nc3-c3cccc(NC(=O)Nc4ccccc4)c3)ccnc2[nH]1
InChIInChI=1S/C28H26N6O3/c1-3-34-17-23(21-13-14-29-26-22(21)16-24(32-26)27(35)37-4-2)25(33-34)18-9-8-12-20(15-18)31-28(36)30-19-10-6-5-7-11-19/h5-17H,3-4H2,1-2H3,(H,29,32)(H2,30,31,36)
InChIKeyXSIYRNASQCOSNU-UHFFFAOYSA-N
MW494.56 g/mol
LogP5.93
Rot. Bonds7

About ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 57394913) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID57394913
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Nameethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(-c3cn(CC)nc3-c3cccc(NC(=O)Nc4ccccc4)c3)ccnc2[nH]1
InChIInChI=1S/C28H26N6O3/c1-3-34-17-23(21-13-14-29-26-22(21)16-24(32-26)27(35)37-4-2)25(33-34)18-9-8-12-20(15-18)31-28(36)30-19-10-6-5-7-11-19/h5-17H,3-4H2,1-2H3,(H,29,32)(H2,30,31,36)
InChIKeyXSIYRNASQCOSNU-UHFFFAOYSA-N
XLogP5.93
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 57394913) is ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1cc2c(-c3cn(CC)nc3-c3cccc(NC(=O)Nc4ccccc4)c3)ccnc2[nH]1.
What is the InChIKey of ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is XSIYRNASQCOSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-3-34-17-23(21-13-14-29-26-22(21)16-24(32-26)27(35)37-4-2)25(33-34)18-9-8-12-20(15-18)31-28(36)30-19-10-6-5-7-11-19/h5-17H,3-4H2,1-2H3,(H,29,32)(H2,30,31,36).
What are the key properties of ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 494.56 g/mol, XLogP of 5.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 57394913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).