1-[[3-(trifluoromethyl)phenyl]methyl]indole-4-carbaldehyde

C17H12F3NO — CID 18973257

IUPAC1-[[3-(trifluoromethyl)phenyl]methyl]indole-4-carbaldehyde
SMILESO=Cc1cccc2c1ccn2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F3NO/c18-17(19,20)14-5-1-3-12(9-14)10-21-8-7-15-13(11-22)4-2-6-16(15)21/h1-9,11H,10H2
InChIKeyXVQFIWUQZWYWEH-UHFFFAOYSA-N
MW303.28 g/mol
LogP4.52
Rot. Bonds3

About 1-[[3-(trifluoromethyl)phenyl]methyl]indole-4-carbaldehyde

1-[[3-(trifluoromethyl)phenyl]methyl]indole-4-carbaldehyde (PubChem CID 18973257) has the molecular formula C17H12F3NO and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)phenyl]methyl]indole-4-carbaldehyde.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)phenyl]methyl]indole-4-carbaldehyde
PubChem CID18973257
Molecular FormulaC17H12F3NO
Molecular Weight303.28 g/mol
Exact Mass303.09
IUPAC Name1-[[3-(trifluoromethyl)phenyl]methyl]indole-4-carbaldehyde
SMILESO=Cc1cccc2c1ccn2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F3NO/c18-17(19,20)14-5-1-3-12(9-14)10-21-8-7-15-13(11-22)4-2-6-16(15)21/h1-9,11H,10H2
InChIKeyXVQFIWUQZWYWEH-UHFFFAOYSA-N
XLogP4.52
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[[3-(trifluoromethyl)phenyl]methyl]indole-4-carbaldehyde?
The IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]indole-4-carbaldehyde (CID 18973257) is 1-[[3-(trifluoromethyl)phenyl]methyl]indole-4-carbaldehyde.
What is the SMILES notation for 1-[[3-(trifluoromethyl)phenyl]methyl]indole-4-carbaldehyde?
The canonical SMILES for 1-[[3-(trifluoromethyl)phenyl]methyl]indole-4-carbaldehyde is O=Cc1cccc2c1ccn2Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3-(trifluoromethyl)phenyl]methyl]indole-4-carbaldehyde?
The InChIKey is XVQFIWUQZWYWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO/c18-17(19,20)14-5-1-3-12(9-14)10-21-8-7-15-13(11-22)4-2-6-16(15)21/h1-9,11H,10H2.
What are the key properties of 1-[[3-(trifluoromethyl)phenyl]methyl]indole-4-carbaldehyde?
1-[[3-(trifluoromethyl)phenyl]methyl]indole-4-carbaldehyde has a molecular weight of 303.28 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)phenyl]methyl]indole-4-carbaldehyde is sourced from PubChem (CID 18973257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).