5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-indole-3-carbaldehyde

C17H12F3NO — CID 123253866

IUPAC5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2ccc(-c3ccc(CC(F)(F)F)cc3)cc12
InChIInChI=1S/C17H12F3NO/c18-17(19,20)8-11-1-3-12(4-2-11)13-5-6-16-15(7-13)14(10-22)9-21-16/h1-7,9-10,21H,8H2
InChIKeyKLBJISWMTRDDIE-UHFFFAOYSA-N
MW303.28 g/mol
LogP4.75
Rot. Bonds3

About 5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-indole-3-carbaldehyde

5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-indole-3-carbaldehyde (PubChem CID 123253866) has the molecular formula C17H12F3NO and a molecular weight of 303.28 g/mol. Its IUPAC name is 5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-indole-3-carbaldehyde
PubChem CID123253866
Molecular FormulaC17H12F3NO
Molecular Weight303.28 g/mol
Exact Mass303.09
IUPAC Name5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2ccc(-c3ccc(CC(F)(F)F)cc3)cc12
InChIInChI=1S/C17H12F3NO/c18-17(19,20)8-11-1-3-12(4-2-11)13-5-6-16-15(7-13)14(10-22)9-21-16/h1-7,9-10,21H,8H2
InChIKeyKLBJISWMTRDDIE-UHFFFAOYSA-N
XLogP4.75
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(2,2,2-trifluoroethyl)-1H-indole-3-carbaldehyde
CID 96602958
5-(fluoromethyl)-1H-indole-3-carbaldehyde
CID 163735426
3-(3-formyl-1H-indol-5-yl)benzoic acid
CID 4186391
5-(3-methylphenyl)-1H-indole-3-carbaldehyde
CID 4186285
5-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-1H-indole-3-carbaldehyde
CID 141367620
5-(3-nitrophenyl)-1H-indole-3-carbaldehyde
CID 23005016
N-[(3-formyl-1H-indol-5-yl)methyl]acetamide
CID 22139326
3-(3-formyl-1H-indol-5-yl)propyl acetate
CID 90302364
5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde
CID 171892798
5-(4-imino-2-methyl-1,5-diphenylpentan-2-yl)-1H-indole-3-carbaldehyde
CID 174611315
N-(2,2-dimethoxyethyl)-3-formyl-N-methyl-1H-indole-5-sulfonamide
CID 3615128
[4-(3-amino-1H-indol-5-yl)phenyl]methanol
CID 70796369

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-indole-3-carbaldehyde?
The IUPAC name of 5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-indole-3-carbaldehyde (CID 123253866) is 5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-indole-3-carbaldehyde.
What is the SMILES notation for 5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-indole-3-carbaldehyde?
The canonical SMILES for 5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-indole-3-carbaldehyde is O=Cc1c[nH]c2ccc(-c3ccc(CC(F)(F)F)cc3)cc12.
What is the InChIKey of 5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-indole-3-carbaldehyde?
The InChIKey is KLBJISWMTRDDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO/c18-17(19,20)8-11-1-3-12(4-2-11)13-5-6-16-15(7-13)14(10-22)9-21-16/h1-7,9-10,21H,8H2.
What are the key properties of 5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-indole-3-carbaldehyde?
5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-indole-3-carbaldehyde has a molecular weight of 303.28 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-indole-3-carbaldehyde is sourced from PubChem (CID 123253866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).