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

C22H16F3N3O — CID 141487187

IUPAC1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)N(c1ncc(-c3ccccc3C(F)(F)F)cn1)CC21CC1
InChIInChI=1S/C22H16F3N3O/c23-22(24,25)17-4-2-1-3-16(17)15-10-26-20(27-11-15)28-13-21(7-8-21)18-6-5-14(12-29)9-19(18)28/h1-6,9-12H,7-8,13H2
InChIKeyQWXMALZFOAVRMO-UHFFFAOYSA-N
MW395.38 g/mol
LogP5.16
Rot. Bonds3

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

1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbaldehyde (PubChem CID 141487187) has the molecular formula C22H16F3N3O and a molecular weight of 395.38 g/mol. Its IUPAC name is 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbaldehyde.

Molecular Properties

Compound Name1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbaldehyde
PubChem CID141487187
Molecular FormulaC22H16F3N3O
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)N(c1ncc(-c3ccccc3C(F)(F)F)cn1)CC21CC1
InChIInChI=1S/C22H16F3N3O/c23-22(24,25)17-4-2-1-3-16(17)15-10-26-20(27-11-15)28-13-21(7-8-21)18-6-5-14(12-29)9-19(18)28/h1-6,9-12H,7-8,13H2
InChIKeyQWXMALZFOAVRMO-UHFFFAOYSA-N
XLogP5.16
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbaldehyde?
The IUPAC name of 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbaldehyde (CID 141487187) is 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbaldehyde.
What is the SMILES notation for 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbaldehyde?
The canonical SMILES for 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbaldehyde is O=Cc1ccc2c(c1)N(c1ncc(-c3ccccc3C(F)(F)F)cn1)CC21CC1.
What is the InChIKey of 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbaldehyde?
The InChIKey is QWXMALZFOAVRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O/c23-22(24,25)17-4-2-1-3-16(17)15-10-26-20(27-11-15)28-13-21(7-8-21)18-6-5-14(12-29)9-19(18)28/h1-6,9-12H,7-8,13H2.
What are the key properties of 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbaldehyde?
1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbaldehyde has a molecular weight of 395.38 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carbaldehyde is sourced from PubChem (CID 141487187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).