ethyl 1-[3-cyano-1-[1-(2-methylprop-2-enoyloxy)propan-2-yl]indol-5-yl]pyrazole-4-carboxylate

C22H22N4O4 — CID 67107352

IUPACethyl 1-[3-cyano-1-[1-(2-methylprop-2-enoyloxy)propan-2-yl]indol-5-yl]pyrazole-4-carboxylate
SMILESC=C(C)C(=O)OCC(C)n1cc(C#N)c2cc(-n3cc(C(=O)OCC)cn3)ccc21
InChIInChI=1S/C22H22N4O4/c1-5-29-22(28)17-10-24-26(12-17)18-6-7-20-19(8-18)16(9-23)11-25(20)15(4)13-30-21(27)14(2)3/h6-8,10-12,15H,2,5,13H2,1,3-4H3
InChIKeyYYFBXIAAEALRAA-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.56
Rot. Bonds7

About ethyl 1-[3-cyano-1-[1-(2-methylprop-2-enoyloxy)propan-2-yl]indol-5-yl]pyrazole-4-carboxylate

ethyl 1-[3-cyano-1-[1-(2-methylprop-2-enoyloxy)propan-2-yl]indol-5-yl]pyrazole-4-carboxylate (PubChem CID 67107352) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl 1-[3-cyano-1-[1-(2-methylprop-2-enoyloxy)propan-2-yl]indol-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-cyano-1-[1-(2-methylprop-2-enoyloxy)propan-2-yl]indol-5-yl]pyrazole-4-carboxylate
PubChem CID67107352
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Nameethyl 1-[3-cyano-1-[1-(2-methylprop-2-enoyloxy)propan-2-yl]indol-5-yl]pyrazole-4-carboxylate
SMILESC=C(C)C(=O)OCC(C)n1cc(C#N)c2cc(-n3cc(C(=O)OCC)cn3)ccc21
InChIInChI=1S/C22H22N4O4/c1-5-29-22(28)17-10-24-26(12-17)18-6-7-20-19(8-18)16(9-23)11-25(20)15(4)13-30-21(27)14(2)3/h6-8,10-12,15H,2,5,13H2,1,3-4H3
InChIKeyYYFBXIAAEALRAA-UHFFFAOYSA-N
XLogP3.56
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-cyano-1-[1-(2-methylprop-2-enoyloxy)propan-2-yl]indol-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-cyano-1-[1-(2-methylprop-2-enoyloxy)propan-2-yl]indol-5-yl]pyrazole-4-carboxylate (CID 67107352) is ethyl 1-[3-cyano-1-[1-(2-methylprop-2-enoyloxy)propan-2-yl]indol-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-cyano-1-[1-(2-methylprop-2-enoyloxy)propan-2-yl]indol-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-cyano-1-[1-(2-methylprop-2-enoyloxy)propan-2-yl]indol-5-yl]pyrazole-4-carboxylate is C=C(C)C(=O)OCC(C)n1cc(C#N)c2cc(-n3cc(C(=O)OCC)cn3)ccc21.
What is the InChIKey of ethyl 1-[3-cyano-1-[1-(2-methylprop-2-enoyloxy)propan-2-yl]indol-5-yl]pyrazole-4-carboxylate?
The InChIKey is YYFBXIAAEALRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-5-29-22(28)17-10-24-26(12-17)18-6-7-20-19(8-18)16(9-23)11-25(20)15(4)13-30-21(27)14(2)3/h6-8,10-12,15H,2,5,13H2,1,3-4H3.
What are the key properties of ethyl 1-[3-cyano-1-[1-(2-methylprop-2-enoyloxy)propan-2-yl]indol-5-yl]pyrazole-4-carboxylate?
ethyl 1-[3-cyano-1-[1-(2-methylprop-2-enoyloxy)propan-2-yl]indol-5-yl]pyrazole-4-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-cyano-1-[1-(2-methylprop-2-enoyloxy)propan-2-yl]indol-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 67107352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).