4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carbaldehyde

C16H10F3NO2 — CID 118807088

IUPAC4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2cccc(-c3ccc(OC(F)(F)F)cc3)c12
InChIInChI=1S/C16H10F3NO2/c17-16(18,19)22-12-6-4-10(5-7-12)13-2-1-3-14-15(13)11(9-21)8-20-14/h1-9,20H
InChIKeyNTEJJACYBGGOLR-UHFFFAOYSA-N
MW305.26 g/mol
LogP4.55
Rot. Bonds3

About 4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carbaldehyde

4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carbaldehyde (PubChem CID 118807088) has the molecular formula C16H10F3NO2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carbaldehyde
PubChem CID118807088
Molecular FormulaC16H10F3NO2
Molecular Weight305.26 g/mol
Exact Mass305.07
IUPAC Name4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2cccc(-c3ccc(OC(F)(F)F)cc3)c12
InChIInChI=1S/C16H10F3NO2/c17-16(18,19)22-12-6-4-10(5-7-12)13-2-1-3-14-15(13)11(9-21)8-20-14/h1-9,20H
InChIKeyNTEJJACYBGGOLR-UHFFFAOYSA-N
XLogP4.55
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 54.55
H-Bond Donors ≤ 51
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 4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carbaldehyde?
The IUPAC name of 4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carbaldehyde (CID 118807088) is 4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carbaldehyde.
What is the SMILES notation for 4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carbaldehyde?
The canonical SMILES for 4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carbaldehyde is O=Cc1c[nH]c2cccc(-c3ccc(OC(F)(F)F)cc3)c12.
What is the InChIKey of 4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carbaldehyde?
The InChIKey is NTEJJACYBGGOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO2/c17-16(18,19)22-12-6-4-10(5-7-12)13-2-1-3-14-15(13)11(9-21)8-20-14/h1-9,20H.
What are the key properties of 4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carbaldehyde?
4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carbaldehyde has a molecular weight of 305.26 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carbaldehyde is sourced from PubChem (CID 118807088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).