1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole

C28H26F3NO2 — CID 156879230

IUPAC1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole
SMILESCc1c(C2CCOCC2)n(-c2ccc(F)c(C(F)F)c2)c2cccc(OCc3ccccc3)c12
InChIInChI=1S/C28H26F3NO2/c1-18-26-24(8-5-9-25(26)34-17-19-6-3-2-4-7-19)32(27(18)20-12-14-33-15-13-20)21-10-11-23(29)22(16-21)28(30)31/h2-11,16,20,28H,12-15,17H2,1H3
InChIKeyXKDZXVMCVAWBCA-UHFFFAOYSA-N
MW465.52 g/mol
LogP7.49
Rot. Bonds6

About 1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole

1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole (PubChem CID 156879230) has the molecular formula C28H26F3NO2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole
PubChem CID156879230
Molecular FormulaC28H26F3NO2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC Name1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole
SMILESCc1c(C2CCOCC2)n(-c2ccc(F)c(C(F)F)c2)c2cccc(OCc3ccccc3)c12
InChIInChI=1S/C28H26F3NO2/c1-18-26-24(8-5-9-25(26)34-17-19-6-3-2-4-7-19)32(27(18)20-12-14-33-15-13-20)21-10-11-23(29)22(16-21)28(30)31/h2-11,16,20,28H,12-15,17H2,1H3
InChIKeyXKDZXVMCVAWBCA-UHFFFAOYSA-N
XLogP7.49
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole;ethane
CID 156879229
ethane;3-methyl-1-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 156878996
5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 166558922
4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexan-1-ol
CID 168755181
5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 156878900
4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile
CID 166780137
4-[[1-(4-fluorophenyl)-5-methyl-2-(oxan-4-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398527
dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate
CID 156877477
3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile
CID 156879116
methyl 4-[1-(3-chloro-4-fluorophenyl)-4-(methoxymethoxy)-2-(oxan-4-yl)indol-3-yl]benzoate
CID 156878985
2-[5-(4-fluoro-3-methylphenyl)-4,4-dimethyl-9-phenylmethoxyspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-yl]acetic acid
CID 166771863
methyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate
CID 156877226

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole?
The IUPAC name of 1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole (CID 156879230) is 1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole.
What is the SMILES notation for 1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole?
The canonical SMILES for 1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole is Cc1c(C2CCOCC2)n(-c2ccc(F)c(C(F)F)c2)c2cccc(OCc3ccccc3)c12.
What is the InChIKey of 1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole?
The InChIKey is XKDZXVMCVAWBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO2/c1-18-26-24(8-5-9-25(26)34-17-19-6-3-2-4-7-19)32(27(18)20-12-14-33-15-13-20)21-10-11-23(29)22(16-21)28(30)31/h2-11,16,20,28H,12-15,17H2,1H3.
What are the key properties of 1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole?
1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole has a molecular weight of 465.52 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole is sourced from PubChem (CID 156879230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).