1-methyl-7-[1-[(1-methyl-4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)indole

C25H29F3N2O — CID 25160843

IUPAC1-methyl-7-[1-[(1-methyl-4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)indole
SMILESCC(OCC1(c2ccccc2)CCN(C)CC1)c1cc(C(F)(F)F)cc2ccn(C)c12
InChIInChI=1S/C25H29F3N2O/c1-18(22-16-21(25(26,27)28)15-19-9-12-30(3)23(19)22)31-17-24(10-13-29(2)14-11-24)20-7-5-4-6-8-20/h4-9,12,15-16,18H,10-11,13-14,17H2,1-3H3
InChIKeySEMFGDBBVLOHMB-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.94
Rot. Bonds5

About 1-methyl-7-[1-[(1-methyl-4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)indole

1-methyl-7-[1-[(1-methyl-4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)indole (PubChem CID 25160843) has the molecular formula C25H29F3N2O and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-methyl-7-[1-[(1-methyl-4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)indole.

Molecular Properties

Compound Name1-methyl-7-[1-[(1-methyl-4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)indole
PubChem CID25160843
Molecular FormulaC25H29F3N2O
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name1-methyl-7-[1-[(1-methyl-4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)indole
SMILESCC(OCC1(c2ccccc2)CCN(C)CC1)c1cc(C(F)(F)F)cc2ccn(C)c12
InChIInChI=1S/C25H29F3N2O/c1-18(22-16-21(25(26,27)28)15-19-9-12-30(3)23(19)22)31-17-24(10-13-29(2)14-11-24)20-7-5-4-6-8-20/h4-9,12,15-16,18H,10-11,13-14,17H2,1-3H3
InChIKeySEMFGDBBVLOHMB-UHFFFAOYSA-N
XLogP5.94
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-[1-[(1-methyl-4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)indole?
The IUPAC name of 1-methyl-7-[1-[(1-methyl-4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)indole (CID 25160843) is 1-methyl-7-[1-[(1-methyl-4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)indole.
What is the SMILES notation for 1-methyl-7-[1-[(1-methyl-4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)indole?
The canonical SMILES for 1-methyl-7-[1-[(1-methyl-4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)indole is CC(OCC1(c2ccccc2)CCN(C)CC1)c1cc(C(F)(F)F)cc2ccn(C)c12.
What is the InChIKey of 1-methyl-7-[1-[(1-methyl-4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)indole?
The InChIKey is SEMFGDBBVLOHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O/c1-18(22-16-21(25(26,27)28)15-19-9-12-30(3)23(19)22)31-17-24(10-13-29(2)14-11-24)20-7-5-4-6-8-20/h4-9,12,15-16,18H,10-11,13-14,17H2,1-3H3.
What are the key properties of 1-methyl-7-[1-[(1-methyl-4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)indole?
1-methyl-7-[1-[(1-methyl-4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)indole has a molecular weight of 430.51 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-[1-[(1-methyl-4-phenylpiperidin-4-yl)methoxy]ethyl]-5-(trifluoromethyl)indole is sourced from PubChem (CID 25160843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).