tert-butyl (E)-3-(1-pyrimidin-2-ylindol-2-yl)prop-2-enoate

C19H19N3O2 — CID 102233930

IUPACtert-butyl (E)-3-(1-pyrimidin-2-ylindol-2-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cc2ccccc2n1-c1ncccn1
InChIInChI=1S/C19H19N3O2/c1-19(2,3)24-17(23)10-9-15-13-14-7-4-5-8-16(14)22(15)18-20-11-6-12-21-18/h4-13H,1-3H3/b10-9+
InChIKeyCJITYNMBFLKAEE-MDZDMXLPSA-N
MW321.38 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl (E)-3-(1-pyrimidin-2-ylindol-2-yl)prop-2-enoate

tert-butyl (E)-3-(1-pyrimidin-2-ylindol-2-yl)prop-2-enoate (PubChem CID 102233930) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl (E)-3-(1-pyrimidin-2-ylindol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(1-pyrimidin-2-ylindol-2-yl)prop-2-enoate
PubChem CID102233930
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Nametert-butyl (E)-3-(1-pyrimidin-2-ylindol-2-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cc2ccccc2n1-c1ncccn1
InChIInChI=1S/C19H19N3O2/c1-19(2,3)24-17(23)10-9-15-13-14-7-4-5-8-16(14)22(15)18-20-11-6-12-21-18/h4-13H,1-3H3/b10-9+
InChIKeyCJITYNMBFLKAEE-MDZDMXLPSA-N
XLogP3.78
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-3-(1-pyrimidin-2-ylindol-2-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(1-pyrimidin-2-ylindol-2-yl)prop-2-enoate (CID 102233930) is tert-butyl (E)-3-(1-pyrimidin-2-ylindol-2-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(1-pyrimidin-2-ylindol-2-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(1-pyrimidin-2-ylindol-2-yl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cc2ccccc2n1-c1ncccn1.
What is the InChIKey of tert-butyl (E)-3-(1-pyrimidin-2-ylindol-2-yl)prop-2-enoate?
The InChIKey is CJITYNMBFLKAEE-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-19(2,3)24-17(23)10-9-15-13-14-7-4-5-8-16(14)22(15)18-20-11-6-12-21-18/h4-13H,1-3H3/b10-9+.
What are the key properties of tert-butyl (E)-3-(1-pyrimidin-2-ylindol-2-yl)prop-2-enoate?
tert-butyl (E)-3-(1-pyrimidin-2-ylindol-2-yl)prop-2-enoate has a molecular weight of 321.38 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(1-pyrimidin-2-ylindol-2-yl)prop-2-enoate is sourced from PubChem (CID 102233930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).