ethyl 2-(2-cyclohexyl-2-methylhydrazinyl)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate

C22H26N4O4 — CID 136618313

IUPACethyl 2-(2-cyclohexyl-2-methylhydrazinyl)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(NN(C)C2CCCCC2)oc(/C=C2\C=Nc3ncccc32)c1O
InChIInChI=1S/C22H26N4O4/c1-3-29-22(28)18-19(27)17(12-14-13-24-20-16(14)10-7-11-23-20)30-21(18)25-26(2)15-8-5-4-6-9-15/h7,10-13,15,25,27H,3-6,8-9H2,1-2H3/b14-12+
InChIKeyOMAQFMJPXSSPRV-WYMLVPIESA-N
MW410.47 g/mol
LogP4.40
Rot. Bonds6

About ethyl 2-(2-cyclohexyl-2-methylhydrazinyl)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate

ethyl 2-(2-cyclohexyl-2-methylhydrazinyl)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate (PubChem CID 136618313) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 2-(2-cyclohexyl-2-methylhydrazinyl)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-cyclohexyl-2-methylhydrazinyl)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
PubChem CID136618313
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Nameethyl 2-(2-cyclohexyl-2-methylhydrazinyl)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(NN(C)C2CCCCC2)oc(/C=C2\C=Nc3ncccc32)c1O
InChIInChI=1S/C22H26N4O4/c1-3-29-22(28)18-19(27)17(12-14-13-24-20-16(14)10-7-11-23-20)30-21(18)25-26(2)15-8-5-4-6-9-15/h7,10-13,15,25,27H,3-6,8-9H2,1-2H3/b14-12+
InChIKeyOMAQFMJPXSSPRV-WYMLVPIESA-N
XLogP4.40
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyclohexyl-2-methylhydrazinyl)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate?
The IUPAC name of ethyl 2-(2-cyclohexyl-2-methylhydrazinyl)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate (CID 136618313) is ethyl 2-(2-cyclohexyl-2-methylhydrazinyl)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-cyclohexyl-2-methylhydrazinyl)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2-(2-cyclohexyl-2-methylhydrazinyl)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate is CCOC(=O)c1c(NN(C)C2CCCCC2)oc(/C=C2\C=Nc3ncccc32)c1O.
What is the InChIKey of ethyl 2-(2-cyclohexyl-2-methylhydrazinyl)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate?
The InChIKey is OMAQFMJPXSSPRV-WYMLVPIESA-N. The full InChI is InChI=1S/C22H26N4O4/c1-3-29-22(28)18-19(27)17(12-14-13-24-20-16(14)10-7-11-23-20)30-21(18)25-26(2)15-8-5-4-6-9-15/h7,10-13,15,25,27H,3-6,8-9H2,1-2H3/b14-12+.
What are the key properties of ethyl 2-(2-cyclohexyl-2-methylhydrazinyl)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate?
ethyl 2-(2-cyclohexyl-2-methylhydrazinyl)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyclohexyl-2-methylhydrazinyl)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate is sourced from PubChem (CID 136618313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).