1-(2-methyl-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol

C22H24F3N3O — CID 659336

IUPAC1-(2-methyl-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
SMILESCc1[nH]c2ccccc2c1C(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H24F3N3O/c1-15-21(18-7-2-3-8-19(18)26-15)20(29)14-27-9-11-28(12-10-27)17-6-4-5-16(13-17)22(23,24)25/h2-8,13,20,26,29H,9-12,14H2,1H3
InChIKeyRWRFCOMBTMHJRV-UHFFFAOYSA-N
MW403.45 g/mol
LogP4.35
Rot. Bonds4

About 1-(2-methyl-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol

1-(2-methyl-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol (PubChem CID 659336) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
PubChem CID659336
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
SMILESCc1[nH]c2ccccc2c1C(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H24F3N3O/c1-15-21(18-7-2-3-8-19(18)26-15)20(29)14-27-9-11-28(12-10-27)17-6-4-5-16(13-17)22(23,24)25/h2-8,13,20,26,29H,9-12,14H2,1H3
InChIKeyRWRFCOMBTMHJRV-UHFFFAOYSA-N
XLogP4.35
TPSA42.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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CID 51174
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US10149839, Example 46
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5-fluoro-3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 135779796
1-(1H-indol-3-yl)-2-(piperidin-1-yl)ethanol
CID 3599332
2-[2-(1H-indol-3-yl)ethylamino]-1-phenylethanol
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Cordysinin C/D
CID 10899924
2-((4-(2-(bis(4-fluorophenyl)methoxy)ethyl)piperazin-1-yl)methyl)-1H-indole
CID 9981761
2-((4-(2-(bis(4-fluorophenyl)methoxy)ethyl)piperidin-1-yl)methyl)-1H-indole
CID 10994187
3-[(3E)-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride
CID 162664320
Flt3-IN-15
CID 162670691
1-(1-methyl-1H-indol-3-yl)-2-(1-piperidinyl)ethanol
CID 315014

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol (CID 659336) is 1-(2-methyl-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol is Cc1[nH]c2ccccc2c1C(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol?
The InChIKey is RWRFCOMBTMHJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-15-21(18-7-2-3-8-19(18)26-15)20(29)14-27-9-11-28(12-10-27)17-6-4-5-16(13-17)22(23,24)25/h2-8,13,20,26,29H,9-12,14H2,1H3.
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol?
1-(2-methyl-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol has a molecular weight of 403.45 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-indol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 659336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).