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

C26H24F3NO — CID 22032930

IUPAC1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole
SMILESCC(C)(C)c1ccc(Cn2ccc3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C26H24F3NO/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/h4-16H,17H2,1-3H3
InChIKeyYXKAOGGFULQIHM-UHFFFAOYSA-N
MW423.48 g/mol
LogP7.55
Rot. Bonds4

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

1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 22032930) has the molecular formula C26H24F3NO and a molecular weight of 423.48 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 CID22032930
Molecular FormulaC26H24F3NO
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole
SMILESCC(C)(C)c1ccc(Cn2ccc3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C26H24F3NO/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/h4-16H,17H2,1-3H3
InChIKeyYXKAOGGFULQIHM-UHFFFAOYSA-N
XLogP7.55
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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 22032930) 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.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is YXKAOGGFULQIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO/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/h4-16H,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 423.48 g/mol, XLogP of 7.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 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 22032930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).