4,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-indole-3-carbaldehyde

C18H14F3NO — CID 3730132

IUPAC4,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-indole-3-carbaldehyde
SMILESCc1cc(C)c2c(C=O)c(-c3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C18H14F3NO/c1-10-7-11(2)16-14(9-23)17(22-15(16)8-10)12-3-5-13(6-4-12)18(19,20)21/h3-9,22H,1-2H3
InChIKeyQLMGKRYWWCNJHN-UHFFFAOYSA-N
MW317.31 g/mol
LogP5.28
Rot. Bonds2

About 4,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-indole-3-carbaldehyde

4,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-indole-3-carbaldehyde (PubChem CID 3730132) has the molecular formula C18H14F3NO and a molecular weight of 317.31 g/mol. Its IUPAC name is 4,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name4,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-indole-3-carbaldehyde
PubChem CID3730132
Molecular FormulaC18H14F3NO
Molecular Weight317.31 g/mol
Exact Mass317.10
IUPAC Name4,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-indole-3-carbaldehyde
SMILESCc1cc(C)c2c(C=O)c(-c3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C18H14F3NO/c1-10-7-11(2)16-14(9-23)17(22-15(16)8-10)12-3-5-13(6-4-12)18(19,20)21/h3-9,22H,1-2H3
InChIKeyQLMGKRYWWCNJHN-UHFFFAOYSA-N
XLogP5.28
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.31
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-indole-3-carbaldehyde?
The IUPAC name of 4,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-indole-3-carbaldehyde (CID 3730132) is 4,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-indole-3-carbaldehyde.
What is the SMILES notation for 4,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-indole-3-carbaldehyde?
The canonical SMILES for 4,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-indole-3-carbaldehyde is Cc1cc(C)c2c(C=O)c(-c3ccc(C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 4,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-indole-3-carbaldehyde?
The InChIKey is QLMGKRYWWCNJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO/c1-10-7-11(2)16-14(9-23)17(22-15(16)8-10)12-3-5-13(6-4-12)18(19,20)21/h3-9,22H,1-2H3.
What are the key properties of 4,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-indole-3-carbaldehyde?
4,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-indole-3-carbaldehyde has a molecular weight of 317.31 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-indole-3-carbaldehyde is sourced from PubChem (CID 3730132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).