5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole

C27H24F2INO2 — CID 166558922

IUPAC5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole
SMILESCc1cc(-n2c(C3CCOCC3)c(I)c3c(OCc4ccccc4)c(F)ccc32)ccc1F
InChIInChI=1S/C27H24F2INO2/c1-17-15-20(7-8-21(17)28)31-23-10-9-22(29)27(33-16-18-5-3-2-4-6-18)24(23)25(30)26(31)19-11-13-32-14-12-19/h2-10,15,19H,11-14,16H2,1H3
InChIKeyULRICRMNADPARD-UHFFFAOYSA-N
MW559.39 g/mol
LogP7.29
Rot. Bonds5

About 5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole

5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole (PubChem CID 166558922) has the molecular formula C27H24F2INO2 and a molecular weight of 559.39 g/mol. Its IUPAC name is 5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole.

Molecular Properties

Compound Name5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole
PubChem CID166558922
Molecular FormulaC27H24F2INO2
Molecular Weight559.39 g/mol
Exact Mass559.08
IUPAC Name5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole
SMILESCc1cc(-n2c(C3CCOCC3)c(I)c3c(OCc4ccccc4)c(F)ccc32)ccc1F
InChIInChI=1S/C27H24F2INO2/c1-17-15-20(7-8-21(17)28)31-23-10-9-22(29)27(33-16-18-5-3-2-4-6-18)24(23)25(30)26(31)19-11-13-32-14-12-19/h2-10,15,19H,11-14,16H2,1H3
InChIKeyULRICRMNADPARD-UHFFFAOYSA-N
XLogP7.29
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.39
LogP ≤ 57.29
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

5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 156878900
1-(4-fluoro-3-methylphenyl)-3-iodo-5-(methoxymethoxy)-2-(oxan-4-yl)indole
CID 156877336
dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate
CID 156877477
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
methyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate
CID 156877226
4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398527
3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 169303393
3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
CID 156877215
4-fluoro-1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindole
CID 156877587
4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexan-1-ol
CID 168755181
ethane;3-methyl-1-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 156878996

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole?
The IUPAC name of 5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole (CID 166558922) is 5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole.
What is the SMILES notation for 5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole?
The canonical SMILES for 5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole is Cc1cc(-n2c(C3CCOCC3)c(I)c3c(OCc4ccccc4)c(F)ccc32)ccc1F.
What is the InChIKey of 5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole?
The InChIKey is ULRICRMNADPARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2INO2/c1-17-15-20(7-8-21(17)28)31-23-10-9-22(29)27(33-16-18-5-3-2-4-6-18)24(23)25(30)26(31)19-11-13-32-14-12-19/h2-10,15,19H,11-14,16H2,1H3.
What are the key properties of 5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole?
5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole has a molecular weight of 559.39 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole is sourced from PubChem (CID 166558922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).