1-(1-methylindol-3-yl)-3-[1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]propan-1-one;hydrochloride

C26H30ClF3N2O — CID 67881303

IUPAC1-(1-methylindol-3-yl)-3-[1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]propan-1-one;hydrochloride
SMILESCC(c1cccc(C(F)(F)F)c1)N1CCC(CCC(=O)c2cn(C)c3ccccc23)CC1.Cl
InChIInChI=1S/C26H29F3N2O.ClH/c1-18(20-6-5-7-21(16-20)26(27,28)29)31-14-12-19(13-15-31)10-11-25(32)23-17-30(2)24-9-4-3-8-22(23)24;/h3-9,16-19H,10-15H2,1-2H3;1H
InChIKeyYCYFSSZQXWJWRN-UHFFFAOYSA-N
MW478.99 g/mol
LogP7.05
Rot. Bonds6

About 1-(1-methylindol-3-yl)-3-[1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]propan-1-one;hydrochloride

1-(1-methylindol-3-yl)-3-[1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]propan-1-one;hydrochloride (PubChem CID 67881303) has the molecular formula C26H30ClF3N2O and a molecular weight of 478.99 g/mol. Its IUPAC name is 1-(1-methylindol-3-yl)-3-[1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1-methylindol-3-yl)-3-[1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]propan-1-one;hydrochloride
PubChem CID67881303
Molecular FormulaC26H30ClF3N2O
Molecular Weight478.99 g/mol
Exact Mass478.20
IUPAC Name1-(1-methylindol-3-yl)-3-[1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]propan-1-one;hydrochloride
SMILESCC(c1cccc(C(F)(F)F)c1)N1CCC(CCC(=O)c2cn(C)c3ccccc23)CC1.Cl
InChIInChI=1S/C26H29F3N2O.ClH/c1-18(20-6-5-7-21(16-20)26(27,28)29)31-14-12-19(13-15-31)10-11-25(32)23-17-30(2)24-9-4-3-8-22(23)24;/h3-9,16-19H,10-15H2,1-2H3;1H
InChIKeyYCYFSSZQXWJWRN-UHFFFAOYSA-N
XLogP7.05
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.99
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylindol-3-yl)-3-[1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]propan-1-one;hydrochloride?
The IUPAC name of 1-(1-methylindol-3-yl)-3-[1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]propan-1-one;hydrochloride (CID 67881303) is 1-(1-methylindol-3-yl)-3-[1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-(1-methylindol-3-yl)-3-[1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]propan-1-one;hydrochloride?
The canonical SMILES for 1-(1-methylindol-3-yl)-3-[1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]propan-1-one;hydrochloride is CC(c1cccc(C(F)(F)F)c1)N1CCC(CCC(=O)c2cn(C)c3ccccc23)CC1.Cl.
What is the InChIKey of 1-(1-methylindol-3-yl)-3-[1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]propan-1-one;hydrochloride?
The InChIKey is YCYFSSZQXWJWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O.ClH/c1-18(20-6-5-7-21(16-20)26(27,28)29)31-14-12-19(13-15-31)10-11-25(32)23-17-30(2)24-9-4-3-8-22(23)24;/h3-9,16-19H,10-15H2,1-2H3;1H.
What are the key properties of 1-(1-methylindol-3-yl)-3-[1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]propan-1-one;hydrochloride?
1-(1-methylindol-3-yl)-3-[1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]propan-1-one;hydrochloride has a molecular weight of 478.99 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylindol-3-yl)-3-[1-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 67881303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).