1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole

C52H48F6N2O2 — CID 158671954

IUPAC1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole
SMILESCC(C)(C)c1ccc(Cn2ccc3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1.CC(C)(C)c1ccc(Cn2ccc3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/2C26H24F3NO/c2*1-25(2,3)22-9-4-18(5-10-22)17-30-15-14-21-16-20(8-13-24(21)30)19-6-11-23(12-7-19)31-26(27,28)29/h2*4-16H,17H2,1-3H3
InChIKeyIEBCLYIOKGQROL-UHFFFAOYSA-N
MW846.96 g/mol
LogP15.11
Rot. Bonds8

About 1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole

1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 158671954) has the molecular formula C52H48F6N2O2 and a molecular weight of 846.96 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole
PubChem CID158671954
Molecular FormulaC52H48F6N2O2
Molecular Weight846.96 g/mol
Exact Mass846.36
IUPAC Name1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole
SMILESCC(C)(C)c1ccc(Cn2ccc3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1.CC(C)(C)c1ccc(Cn2ccc3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/2C26H24F3NO/c2*1-25(2,3)22-9-4-18(5-10-22)17-30-15-14-21-16-20(8-13-24(21)30)19-6-11-23(12-7-19)31-26(27,28)29/h2*4-16H,17H2,1-3H3
InChIKeyIEBCLYIOKGQROL-UHFFFAOYSA-N
XLogP15.11
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.96
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
CID 25154820
4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-N-methylbutan-1-amine
CID 118720773
N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 118720779
Quinoline, 4-[3-[(1-methyl-1H-indol-7-yl)methoxy]phenyl]-3-(phenylmethyl)-8-(trifluoromethyl)-
CID 45270660
N,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine
CID 67997503
2-(3,5-dimethoxyphenyl)-5-(1H-indol-6-yl)-3-(4-methoxyphenyl)-1-methylindole
CID 44142447
3-(1,2,3,6-tetrahydropyridin-4-yl)-5-[4-(trifluoromethoxy)phenyl]-1H-indole
CID 49830978
(1E,4E)-1-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]penta-1,4-dien-3-one
CID 137652555
5,9-Dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride
CID 164616863
5,10-Dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride
CID 164627067
2-[4-[(Z)-2-[3-[[5-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]-1-ethylindol-3-yl]-(4-fluorophenyl)methyl]-1-ethylindol-5-yl]-1-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 172447136
2-[4-[(E)-2-[3-[[5-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]-1-ethylindol-3-yl]-(4-fluorophenyl)methyl]-1-ethylindol-5-yl]-1-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 172449508

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole (CID 158671954) is 1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole is CC(C)(C)c1ccc(Cn2ccc3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1.CC(C)(C)c1ccc(Cn2ccc3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is IEBCLYIOKGQROL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H24F3NO/c2*1-25(2,3)22-9-4-18(5-10-22)17-30-15-14-21-16-20(8-13-24(21)30)19-6-11-23(12-7-19)31-26(27,28)29/h2*4-16H,17H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole?
1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole has a molecular weight of 846.96 g/mol, XLogP of 15.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole is sourced from PubChem (CID 158671954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).