4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile

C28H24FIN2O — CID 166780137

IUPAC4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(c2c(I)c3c(OCc4ccccc4)cccc3n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C28H24FIN2O/c29-22-13-15-23(16-14-22)32-24-7-4-8-25(33-18-20-5-2-1-3-6-20)26(24)27(30)28(32)21-11-9-19(17-31)10-12-21/h1-8,13-16,19,21H,9-12,18H2
InChIKeyIDAOUIYXKWYHNO-UHFFFAOYSA-N
MW550.42 g/mol
LogP7.75
Rot. Bonds5

About 4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile

4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile (PubChem CID 166780137) has the molecular formula C28H24FIN2O and a molecular weight of 550.42 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile
PubChem CID166780137
Molecular FormulaC28H24FIN2O
Molecular Weight550.42 g/mol
Exact Mass550.09
IUPAC Name4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(c2c(I)c3c(OCc4ccccc4)cccc3n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C28H24FIN2O/c29-22-13-15-23(16-14-22)32-24-7-4-8-25(33-18-20-5-2-1-3-6-20)26(24)27(30)28(32)21-11-9-19(17-31)10-12-21/h1-8,13-16,19,21H,9-12,18H2
InChIKeyIDAOUIYXKWYHNO-UHFFFAOYSA-N
XLogP7.75
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.42
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexan-1-ol
CID 168755181
3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile
CID 156879116
1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 156879230
1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole;ethane
CID 156879229
5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 166558922
2-tert-butyl-1-(4-fluorophenyl)-4-phenylmethoxyindole
CID 168755173
ethane;3-methyl-1-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 156878996
2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid
CID 156878987
4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398527
4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal
CID 156878439
1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid
CID 21079394
4-[2-cyclobutyl-4-cyclopropyl-1-(4-fluorophenyl)indol-3-yl]benzoyl cyanide
CID 156879211

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile (CID 166780137) is 4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile is N#CC1CCC(c2c(I)c3c(OCc4ccccc4)cccc3n2-c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile?
The InChIKey is IDAOUIYXKWYHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FIN2O/c29-22-13-15-23(16-14-22)32-24-7-4-8-25(33-18-20-5-2-1-3-6-20)26(24)27(30)28(32)21-11-9-19(17-31)10-12-21/h1-8,13-16,19,21H,9-12,18H2.
What are the key properties of 4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile?
4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile has a molecular weight of 550.42 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 166780137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).