(1S)-1-(5-methoxy-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol

C22H25F3N3O2+ — CID 2025636

IUPAC(1S)-1-(5-methoxy-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol
SMILESCOc1ccc2[nH]cc([C@H](O)C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1
InChIInChI=1S/C22H24F3N3O2/c1-30-17-5-6-20-18(12-17)19(13-26-20)21(29)14-27-7-9-28(10-8-27)16-4-2-3-15(11-16)22(23,24)25/h2-6,11-13,21,26,29H,7-10,14H2,1H3/p+1/t21-/m1/s1
InChIKeyIPGPAPUYJISELY-OAQYLSRUSA-O
MW420.46 g/mol
LogP2.63
Rot. Bonds5

About (1S)-1-(5-methoxy-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol

(1S)-1-(5-methoxy-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol (PubChem CID 2025636) has the molecular formula C22H25F3N3O2+ and a molecular weight of 420.46 g/mol. Its IUPAC name is (1S)-1-(5-methoxy-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(5-methoxy-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol
PubChem CID2025636
Molecular FormulaC22H25F3N3O2+
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name(1S)-1-(5-methoxy-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol
SMILESCOc1ccc2[nH]cc([C@H](O)C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1
InChIInChI=1S/C22H24F3N3O2/c1-30-17-5-6-20-18(12-17)19(13-26-20)21(29)14-27-7-9-28(10-8-27)16-4-2-3-15(11-16)22(23,24)25/h2-6,11-13,21,26,29H,7-10,14H2,1H3/p+1/t21-/m1/s1
InChIKeyIPGPAPUYJISELY-OAQYLSRUSA-O
XLogP2.63
TPSA52.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-methoxy-1H-indol-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 75365778
1-(5-methoxy-1H-indol-3-yl)-2-thiomorpholin-4-ylethanol
CID 3254372
methyl 2-(5-methoxy-1H-indol-3-yl)-2-[N-methyl-3-(trifluoromethyl)anilino]acetate
CID 19796739
(2S)-1-(4-fluorophenyl)sulfanyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propan-2-ol
CID 6986717
(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-(5-methoxy-1H-indol-3-yl)ethanol
CID 2037410
2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42652099
2-(dimethylamino)-1-(5-methoxy-1H-indol-3-yl)ethanol
CID 166485207
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7125783
N-benzyl-3-(5-methoxy-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 83284963
(1R)-1-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanol
CID 2003978
1-(5-methoxy-1H-indol-3-yl)-2-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]ethanone
CID 6582366
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
CID 15634210

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-methoxy-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol?
The IUPAC name of (1S)-1-(5-methoxy-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol (CID 2025636) is (1S)-1-(5-methoxy-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(5-methoxy-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol?
The canonical SMILES for (1S)-1-(5-methoxy-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol is COc1ccc2[nH]cc([C@H](O)C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1.
What is the InChIKey of (1S)-1-(5-methoxy-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol?
The InChIKey is IPGPAPUYJISELY-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H24F3N3O2/c1-30-17-5-6-20-18(12-17)19(13-26-20)21(29)14-27-7-9-28(10-8-27)16-4-2-3-15(11-16)22(23,24)25/h2-6,11-13,21,26,29H,7-10,14H2,1H3/p+1/t21-/m1/s1.
What are the key properties of (1S)-1-(5-methoxy-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol?
(1S)-1-(5-methoxy-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol has a molecular weight of 420.46 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-methoxy-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethanol is sourced from PubChem (CID 2025636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).