5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3,3a,7a-tetrahydro-1H-indole

C22H26F3NO — CID 162554434

IUPAC5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3,3a,7a-tetrahydro-1H-indole
SMILESCC1=C(OCc2ccc(C3CCCC3)c(C(F)(F)F)c2)C=CC2NCCC12
InChIInChI=1S/C22H26F3NO/c1-14-17-10-11-26-20(17)8-9-21(14)27-13-15-6-7-18(16-4-2-3-5-16)19(12-15)22(23,24)25/h6-9,12,16-17,20,26H,2-5,10-11,13H2,1H3
InChIKeyFQFANMMIFRVGFO-UHFFFAOYSA-N
MW377.45 g/mol
LogP5.70
Rot. Bonds4

About 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3,3a,7a-tetrahydro-1H-indole

5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3,3a,7a-tetrahydro-1H-indole (PubChem CID 162554434) has the molecular formula C22H26F3NO and a molecular weight of 377.45 g/mol. Its IUPAC name is 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3,3a,7a-tetrahydro-1H-indole.

Molecular Properties

Compound Name5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3,3a,7a-tetrahydro-1H-indole
PubChem CID162554434
Molecular FormulaC22H26F3NO
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3,3a,7a-tetrahydro-1H-indole
SMILESCC1=C(OCc2ccc(C3CCCC3)c(C(F)(F)F)c2)C=CC2NCCC12
InChIInChI=1S/C22H26F3NO/c1-14-17-10-11-26-20(17)8-9-21(14)27-13-15-6-7-18(16-4-2-3-5-16)19(12-15)22(23,24)25/h6-9,12,16-17,20,26H,2-5,10-11,13H2,1H3
InChIKeyFQFANMMIFRVGFO-UHFFFAOYSA-N
XLogP5.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3,3a,7a-tetrahydro-1H-indole?
The IUPAC name of 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3,3a,7a-tetrahydro-1H-indole (CID 162554434) is 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3,3a,7a-tetrahydro-1H-indole.
What is the SMILES notation for 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3,3a,7a-tetrahydro-1H-indole?
The canonical SMILES for 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3,3a,7a-tetrahydro-1H-indole is CC1=C(OCc2ccc(C3CCCC3)c(C(F)(F)F)c2)C=CC2NCCC12.
What is the InChIKey of 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3,3a,7a-tetrahydro-1H-indole?
The InChIKey is FQFANMMIFRVGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO/c1-14-17-10-11-26-20(17)8-9-21(14)27-13-15-6-7-18(16-4-2-3-5-16)19(12-15)22(23,24)25/h6-9,12,16-17,20,26H,2-5,10-11,13H2,1H3.
What are the key properties of 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3,3a,7a-tetrahydro-1H-indole?
5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3,3a,7a-tetrahydro-1H-indole has a molecular weight of 377.45 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3,3a,7a-tetrahydro-1H-indole is sourced from PubChem (CID 162554434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).