5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydro-1H-indole;hydrochloride

C23H27ClF3NO — CID 68832414

IUPAC5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydro-1H-indole;hydrochloride
SMILESCc1c(OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc2c1CCN2.Cl
InChIInChI=1S/C23H26F3NO.ClH/c1-15-18-11-12-27-21(18)9-10-22(15)28-14-16-7-8-19(17-5-3-2-4-6-17)20(13-16)23(24,25)26;/h7-10,13,17,27H,2-6,11-12,14H2,1H3;1H
InChIKeyWCNJRJGQXKGCDO-UHFFFAOYSA-N
MW425.92 g/mol
LogP7.03
Rot. Bonds4

About 5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydro-1H-indole;hydrochloride

5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydro-1H-indole;hydrochloride (PubChem CID 68832414) has the molecular formula C23H27ClF3NO and a molecular weight of 425.92 g/mol. Its IUPAC name is 5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydro-1H-indole;hydrochloride.

Molecular Properties

Compound Name5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydro-1H-indole;hydrochloride
PubChem CID68832414
Molecular FormulaC23H27ClF3NO
Molecular Weight425.92 g/mol
Exact Mass425.17
IUPAC Name5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydro-1H-indole;hydrochloride
SMILESCc1c(OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc2c1CCN2.Cl
InChIInChI=1S/C23H26F3NO.ClH/c1-15-18-11-12-27-21(18)9-10-22(15)28-14-16-7-8-19(17-5-3-2-4-6-17)20(13-16)23(24,25)26;/h7-10,13,17,27H,2-6,11-12,14H2,1H3;1H
InChIKeyWCNJRJGQXKGCDO-UHFFFAOYSA-N
XLogP7.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.92
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydro-1H-indole;hydrochloride?
The IUPAC name of 5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydro-1H-indole;hydrochloride (CID 68832414) is 5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydro-1H-indole;hydrochloride.
What is the SMILES notation for 5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydro-1H-indole;hydrochloride?
The canonical SMILES for 5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydro-1H-indole;hydrochloride is Cc1c(OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc2c1CCN2.Cl.
What is the InChIKey of 5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydro-1H-indole;hydrochloride?
The InChIKey is WCNJRJGQXKGCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO.ClH/c1-15-18-11-12-27-21(18)9-10-22(15)28-14-16-7-8-19(17-5-3-2-4-6-17)20(13-16)23(24,25)26;/h7-10,13,17,27H,2-6,11-12,14H2,1H3;1H.
What are the key properties of 5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydro-1H-indole;hydrochloride?
5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydro-1H-indole;hydrochloride has a molecular weight of 425.92 g/mol, XLogP of 7.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydro-1H-indole;hydrochloride is sourced from PubChem (CID 68832414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).