2-[3-(2,2-dimethylpropyl)-5-[4-methyl-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine

C23H27F3N2 — CID 166911110

IUPAC2-[3-(2,2-dimethylpropyl)-5-[4-methyl-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine
SMILESCc1ccc(-c2ccc3c(c2)c(CC(C)(C)C)cn3CCN)c(C(F)(F)F)c1
InChIInChI=1S/C23H27F3N2/c1-15-5-7-18(20(11-15)23(24,25)26)16-6-8-21-19(12-16)17(13-22(2,3)4)14-28(21)10-9-27/h5-8,11-12,14H,9-10,13,27H2,1-4H3
InChIKeyRDZWNQDIWKUPRN-UHFFFAOYSA-N
MW388.48 g/mol
LogP6.18
Rot. Bonds4

About 2-[3-(2,2-dimethylpropyl)-5-[4-methyl-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine

2-[3-(2,2-dimethylpropyl)-5-[4-methyl-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine (PubChem CID 166911110) has the molecular formula C23H27F3N2 and a molecular weight of 388.48 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylpropyl)-5-[4-methyl-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(2,2-dimethylpropyl)-5-[4-methyl-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine
PubChem CID166911110
Molecular FormulaC23H27F3N2
Molecular Weight388.48 g/mol
Exact Mass388.21
IUPAC Name2-[3-(2,2-dimethylpropyl)-5-[4-methyl-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine
SMILESCc1ccc(-c2ccc3c(c2)c(CC(C)(C)C)cn3CCN)c(C(F)(F)F)c1
InChIInChI=1S/C23H27F3N2/c1-15-5-7-18(20(11-15)23(24,25)26)16-6-8-21-19(12-16)17(13-22(2,3)4)14-28(21)10-9-27/h5-8,11-12,14H,9-10,13,27H2,1-4H3
InChIKeyRDZWNQDIWKUPRN-UHFFFAOYSA-N
XLogP6.18
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.48
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylpropyl)-5-[4-methyl-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine?
The IUPAC name of 2-[3-(2,2-dimethylpropyl)-5-[4-methyl-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine (CID 166911110) is 2-[3-(2,2-dimethylpropyl)-5-[4-methyl-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine.
What is the SMILES notation for 2-[3-(2,2-dimethylpropyl)-5-[4-methyl-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine?
The canonical SMILES for 2-[3-(2,2-dimethylpropyl)-5-[4-methyl-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine is Cc1ccc(-c2ccc3c(c2)c(CC(C)(C)C)cn3CCN)c(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(2,2-dimethylpropyl)-5-[4-methyl-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine?
The InChIKey is RDZWNQDIWKUPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2/c1-15-5-7-18(20(11-15)23(24,25)26)16-6-8-21-19(12-16)17(13-22(2,3)4)14-28(21)10-9-27/h5-8,11-12,14H,9-10,13,27H2,1-4H3.
What are the key properties of 2-[3-(2,2-dimethylpropyl)-5-[4-methyl-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine?
2-[3-(2,2-dimethylpropyl)-5-[4-methyl-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine has a molecular weight of 388.48 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylpropyl)-5-[4-methyl-2-(trifluoromethyl)phenyl]indol-1-yl]ethanamine is sourced from PubChem (CID 166911110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).