4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal

C29H27F4NO2 — CID 156878439

IUPAC4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal
SMILESCCCC(CCC=O)c1c(C(F)(F)F)n(-c2ccc(F)cc2)c2cccc(OCc3ccccc3)c12
InChIInChI=1S/C29H27F4NO2/c1-2-8-21(11-7-18-35)26-27-24(12-6-13-25(27)36-19-20-9-4-3-5-10-20)34(28(26)29(31,32)33)23-16-14-22(30)15-17-23/h3-6,9-10,12-18,21H,2,7-8,11,19H2,1H3
InChIKeyVPOCUEZWIMOICT-UHFFFAOYSA-N
MW497.53 g/mol
LogP8.23
Rot. Bonds10

About 4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal

4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal (PubChem CID 156878439) has the molecular formula C29H27F4NO2 and a molecular weight of 497.53 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal
PubChem CID156878439
Molecular FormulaC29H27F4NO2
Molecular Weight497.53 g/mol
Exact Mass497.20
IUPAC Name4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal
SMILESCCCC(CCC=O)c1c(C(F)(F)F)n(-c2ccc(F)cc2)c2cccc(OCc3ccccc3)c12
InChIInChI=1S/C29H27F4NO2/c1-2-8-21(11-7-18-35)26-27-24(12-6-13-25(27)36-19-20-9-4-3-5-10-20)34(28(26)29(31,32)33)23-16-14-22(30)15-17-23/h3-6,9-10,12-18,21H,2,7-8,11,19H2,1H3
InChIKeyVPOCUEZWIMOICT-UHFFFAOYSA-N
XLogP8.23
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid
CID 156878987
4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
CID 156878382
4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
CID 156878621
2-tert-butyl-1-(4-fluorophenyl)-4-phenylmethoxyindole
CID 168755173
methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate
CID 156878425
4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398700
3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile
CID 156879116
4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398566
4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexan-1-ol
CID 168755181
4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile
CID 166780137
6-fluoro-1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-3-methyl-4-phenylmethoxyindole
CID 156879217
methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride
CID 166558910

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal?
The IUPAC name of 4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal (CID 156878439) is 4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal?
The canonical SMILES for 4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal is CCCC(CCC=O)c1c(C(F)(F)F)n(-c2ccc(F)cc2)c2cccc(OCc3ccccc3)c12.
What is the InChIKey of 4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal?
The InChIKey is VPOCUEZWIMOICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4NO2/c1-2-8-21(11-7-18-35)26-27-24(12-6-13-25(27)36-19-20-9-4-3-5-10-20)34(28(26)29(31,32)33)23-16-14-22(30)15-17-23/h3-6,9-10,12-18,21H,2,7-8,11,19H2,1H3.
What are the key properties of 4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal?
4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal has a molecular weight of 497.53 g/mol, XLogP of 8.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal is sourced from PubChem (CID 156878439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).