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

C30H32F3NO2 — CID 156879229

IUPAC1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole;ethane
SMILESCC.Cc1c(C2CCOCC2)n(-c2ccc(F)c(C(F)F)c2)c2cccc(OCc3ccccc3)c12
InChIInChI=1S/C28H26F3NO2.C2H6/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;1-2/h2-11,16,20,28H,12-15,17H2,1H3;1-2H3
InChIKeyWLWZZOSONSHKOK-UHFFFAOYSA-N
MW495.59 g/mol
LogP8.51
Rot. Bonds6

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

1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole;ethane (PubChem CID 156879229) has the molecular formula C30H32F3NO2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole;ethane.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole;ethane
PubChem CID156879229
Molecular FormulaC30H32F3NO2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole;ethane
SMILESCC.Cc1c(C2CCOCC2)n(-c2ccc(F)c(C(F)F)c2)c2cccc(OCc3ccccc3)c12
InChIInChI=1S/C28H26F3NO2.C2H6/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;1-2/h2-11,16,20,28H,12-15,17H2,1H3;1-2H3
InChIKeyWLWZZOSONSHKOK-UHFFFAOYSA-N
XLogP8.51
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 58.51
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
CID 156879230
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
3-fluoro-4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156879214
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole;ethane?
The IUPAC name of 1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole;ethane (CID 156879229) is 1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole;ethane.
What is the SMILES notation for 1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole;ethane?
The canonical SMILES for 1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole;ethane is CC.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;ethane?
The InChIKey is WLWZZOSONSHKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO2.C2H6/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;1-2/h2-11,16,20,28H,12-15,17H2,1H3;1-2H3.
What are the key properties of 1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole;ethane?
1-[3-(difluoromethyl)-4-fluorophenyl]-3-methyl-2-(oxan-4-yl)-4-phenylmethoxyindole;ethane has a molecular weight of 495.59 g/mol, XLogP of 8.51, 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;ethane is sourced from PubChem (CID 156879229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).