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

C44H43F3N2O — CID 158611786

IUPAC1-(4-tert-butylphenyl)indole;1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole
SMILESCC(C)(C)c1ccc(-n2ccc3ccccc32)cc1.CC(C)(C)c1ccc(Cn2ccc3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C26H24F3NO.C18H19N/c1-25(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;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19/h4-16H,17H2,1-3H3;4-13H,1-3H3
InChIKeyHWXPZTWAYQPZTQ-UHFFFAOYSA-N
MW672.84 g/mol
LogP12.48
Rot. Bonds5

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

1-(4-tert-butylphenyl)indole;1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 158611786) has the molecular formula C44H43F3N2O and a molecular weight of 672.84 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)indole;1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)indole;1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole
PubChem CID158611786
Molecular FormulaC44H43F3N2O
Molecular Weight672.84 g/mol
Exact Mass672.33
IUPAC Name1-(4-tert-butylphenyl)indole;1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole
SMILESCC(C)(C)c1ccc(-n2ccc3ccccc32)cc1.CC(C)(C)c1ccc(Cn2ccc3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C26H24F3NO.C18H19N/c1-25(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;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19/h4-16H,17H2,1-3H3;4-13H,1-3H3
InChIKeyHWXPZTWAYQPZTQ-UHFFFAOYSA-N
XLogP12.48
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.84
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
8-(3-Fluoro-4-methoxyphenyl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
CID 51360690
4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(3-methoxyphenyl)ethyl]-N-methylbutan-1-amine
CID 118720772
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-[(3-methoxyphenyl)methyl]butan-1-amine
CID 118720778
N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 118720779
DIM-C-pPhOCH3
CID 11371604
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
3-(1,2,3,6-tetrahydropyridin-4-yl)-5-[4-(trifluoromethoxy)phenyl]-1H-indole
CID 49830978
2-Benzyl-1-(4-methoxyphenyl)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
CID 71740050
4-fluoro-N-[[1-methyl-3-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]indol-5-yl]methyl]aniline
CID 155516504

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)indole;1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole?
The IUPAC name of 1-(4-tert-butylphenyl)indole;1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole (CID 158611786) is 1-(4-tert-butylphenyl)indole;1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 1-(4-tert-butylphenyl)indole;1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 1-(4-tert-butylphenyl)indole;1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole is CC(C)(C)c1ccc(-n2ccc3ccccc32)cc1.CC(C)(C)c1ccc(Cn2ccc3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)indole;1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is HWXPZTWAYQPZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO.C18H19N/c1-25(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;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19/h4-16H,17H2,1-3H3;4-13H,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)indole;1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole?
1-(4-tert-butylphenyl)indole;1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole has a molecular weight of 672.84 g/mol, XLogP of 12.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)indole;1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole is sourced from PubChem (CID 158611786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).