3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile

C27H25FN2O — CID 156879116

IUPAC3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile
SMILESCc1c(CC(C)(C)C#N)n(-c2ccc(F)cc2)c2cccc(OCc3ccccc3)c12
InChIInChI=1S/C27H25FN2O/c1-19-24(16-27(2,3)18-29)30(22-14-12-21(28)13-15-22)23-10-7-11-25(26(19)23)31-17-20-8-5-4-6-9-20/h4-15H,16-17H2,1-3H3
InChIKeyCBFCRHAOXNQQAX-UHFFFAOYSA-N
MW412.51 g/mol
LogP6.75
Rot. Bonds6

About 3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile

3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile (PubChem CID 156879116) has the molecular formula C27H25FN2O and a molecular weight of 412.51 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile
PubChem CID156879116
Molecular FormulaC27H25FN2O
Molecular Weight412.51 g/mol
Exact Mass412.20
IUPAC Name3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile
SMILESCc1c(CC(C)(C)C#N)n(-c2ccc(F)cc2)c2cccc(OCc3ccccc3)c12
InChIInChI=1S/C27H25FN2O/c1-19-24(16-27(2,3)18-29)30(22-14-12-21(28)13-15-22)23-10-7-11-25(26(19)23)31-17-20-8-5-4-6-9-20/h4-15H,16-17H2,1-3H3
InChIKeyCBFCRHAOXNQQAX-UHFFFAOYSA-N
XLogP6.75
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexane-1-carbonitrile
CID 166780137
2-tert-butyl-1-(4-fluorophenyl)-4-phenylmethoxyindole
CID 168755173
6-fluoro-1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-3-methyl-4-phenylmethoxyindole
CID 156879217
4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexan-1-ol
CID 168755181
4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398700
4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
CID 156878382
4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398566
4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
CID 156878621
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
4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]heptanal
CID 156878439
2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid
CID 156878987

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile (CID 156879116) is 3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile is Cc1c(CC(C)(C)C#N)n(-c2ccc(F)cc2)c2cccc(OCc3ccccc3)c12.
What is the InChIKey of 3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile?
The InChIKey is CBFCRHAOXNQQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O/c1-19-24(16-27(2,3)18-29)30(22-14-12-21(28)13-15-22)23-10-7-11-25(26(19)23)31-17-20-8-5-4-6-9-20/h4-15H,16-17H2,1-3H3.
What are the key properties of 3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile?
3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile has a molecular weight of 412.51 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 156879116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).