1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde

C22H16F3N3O2 — CID 129295547

IUPAC1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)N(c1ncc(-c3cccc(C(F)(F)F)c3)cn1)CC21COC1
InChIInChI=1S/C22H16F3N3O2/c23-22(24,25)17-3-1-2-15(7-17)16-8-26-20(27-9-16)28-11-21(12-30-13-21)18-5-4-14(10-29)6-19(18)28/h1-10H,11-13H2
InChIKeyZMCYELBNVJENBU-UHFFFAOYSA-N
MW411.38 g/mol
LogP4.39
Rot. Bonds3

About 1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde

1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde (PubChem CID 129295547) has the molecular formula C22H16F3N3O2 and a molecular weight of 411.38 g/mol. Its IUPAC name is 1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde.

Molecular Properties

Compound Name1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde
PubChem CID129295547
Molecular FormulaC22H16F3N3O2
Molecular Weight411.38 g/mol
Exact Mass411.12
IUPAC Name1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)N(c1ncc(-c3cccc(C(F)(F)F)c3)cn1)CC21COC1
InChIInChI=1S/C22H16F3N3O2/c23-22(24,25)17-3-1-2-15(7-17)16-8-26-20(27-9-16)28-11-21(12-30-13-21)18-5-4-14(10-29)6-19(18)28/h1-10H,11-13H2
InChIKeyZMCYELBNVJENBU-UHFFFAOYSA-N
XLogP4.39
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde?
The IUPAC name of 1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde (CID 129295547) is 1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde.
What is the SMILES notation for 1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde?
The canonical SMILES for 1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde is O=Cc1ccc2c(c1)N(c1ncc(-c3cccc(C(F)(F)F)c3)cn1)CC21COC1.
What is the InChIKey of 1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde?
The InChIKey is ZMCYELBNVJENBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2/c23-22(24,25)17-3-1-2-15(7-17)16-8-26-20(27-9-16)28-11-21(12-30-13-21)18-5-4-14(10-29)6-19(18)28/h1-10H,11-13H2.
What are the key properties of 1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde?
1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde has a molecular weight of 411.38 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde is sourced from PubChem (CID 129295547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).