tert-butyl (2Z)-2-(1-acetyl-2-methoxy-2H-indol-3-ylidene)acetate

C17H21NO4 — CID 5387217

IUPACtert-butyl (2Z)-2-(1-acetyl-2-methoxy-2H-indol-3-ylidene)acetate
SMILESCOC1/C(=C\C(=O)OC(C)(C)C)c2ccccc2N1C(C)=O
InChIInChI=1S/C17H21NO4/c1-11(19)18-14-9-7-6-8-12(14)13(16(18)21-5)10-15(20)22-17(2,3)4/h6-10,16H,1-5H3/b13-10-
InChIKeyIRCKRCCRIQIAQM-RAXLEYEMSA-N
MW303.36 g/mol
LogP2.75
Rot. Bonds2

About tert-butyl (2Z)-2-(1-acetyl-2-methoxy-2H-indol-3-ylidene)acetate

tert-butyl (2Z)-2-(1-acetyl-2-methoxy-2H-indol-3-ylidene)acetate (PubChem CID 5387217) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl (2Z)-2-(1-acetyl-2-methoxy-2H-indol-3-ylidene)acetate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-(1-acetyl-2-methoxy-2H-indol-3-ylidene)acetate
PubChem CID5387217
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nametert-butyl (2Z)-2-(1-acetyl-2-methoxy-2H-indol-3-ylidene)acetate
SMILESCOC1/C(=C\C(=O)OC(C)(C)C)c2ccccc2N1C(C)=O
InChIInChI=1S/C17H21NO4/c1-11(19)18-14-9-7-6-8-12(14)13(16(18)21-5)10-15(20)22-17(2,3)4/h6-10,16H,1-5H3/b13-10-
InChIKeyIRCKRCCRIQIAQM-RAXLEYEMSA-N
XLogP2.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl (2Z)-2-(1-acetyl-2-methoxy-2H-indol-3-ylidene)acetate?
The IUPAC name of tert-butyl (2Z)-2-(1-acetyl-2-methoxy-2H-indol-3-ylidene)acetate (CID 5387217) is tert-butyl (2Z)-2-(1-acetyl-2-methoxy-2H-indol-3-ylidene)acetate.
What is the SMILES notation for tert-butyl (2Z)-2-(1-acetyl-2-methoxy-2H-indol-3-ylidene)acetate?
The canonical SMILES for tert-butyl (2Z)-2-(1-acetyl-2-methoxy-2H-indol-3-ylidene)acetate is COC1/C(=C\C(=O)OC(C)(C)C)c2ccccc2N1C(C)=O.
What is the InChIKey of tert-butyl (2Z)-2-(1-acetyl-2-methoxy-2H-indol-3-ylidene)acetate?
The InChIKey is IRCKRCCRIQIAQM-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11(19)18-14-9-7-6-8-12(14)13(16(18)21-5)10-15(20)22-17(2,3)4/h6-10,16H,1-5H3/b13-10-.
What are the key properties of tert-butyl (2Z)-2-(1-acetyl-2-methoxy-2H-indol-3-ylidene)acetate?
tert-butyl (2Z)-2-(1-acetyl-2-methoxy-2H-indol-3-ylidene)acetate has a molecular weight of 303.36 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-(1-acetyl-2-methoxy-2H-indol-3-ylidene)acetate is sourced from PubChem (CID 5387217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).