5-bromo-3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole

C20H19BrF3N3O — CID 171290955

IUPAC5-bromo-3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole
SMILESFC(F)(F)Oc1ccc([C@H](c2c[nH]c3ccc(Br)cc23)N2CCNCC2)cc1
InChIInChI=1S/C20H19BrF3N3O/c21-14-3-6-18-16(11-14)17(12-26-18)19(27-9-7-25-8-10-27)13-1-4-15(5-2-13)28-20(22,23)24/h1-6,11-12,19,25-26H,7-10H2/t19-/m1/s1
InChIKeyBREPAYWHJKEKJG-LJQANCHMSA-N
MW454.29 g/mol
LogP4.82
Rot. Bonds4

About 5-bromo-3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole

5-bromo-3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole (PubChem CID 171290955) has the molecular formula C20H19BrF3N3O and a molecular weight of 454.29 g/mol. Its IUPAC name is 5-bromo-3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole
PubChem CID171290955
Molecular FormulaC20H19BrF3N3O
Molecular Weight454.29 g/mol
Exact Mass453.07
IUPAC Name5-bromo-3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole
SMILESFC(F)(F)Oc1ccc([C@H](c2c[nH]c3ccc(Br)cc23)N2CCNCC2)cc1
InChIInChI=1S/C20H19BrF3N3O/c21-14-3-6-18-16(11-14)17(12-26-18)19(27-9-7-25-8-10-27)13-1-4-15(5-2-13)28-20(22,23)24/h1-6,11-12,19,25-26H,7-10H2/t19-/m1/s1
InChIKeyBREPAYWHJKEKJG-LJQANCHMSA-N
XLogP4.82
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole
CID 171273749
3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride
CID 171285015
1-[(S)-(2,5-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171283619
1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171278489
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272161
1-[(R)-(3,4-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296275
1-[(R)-[2-fluoro-5-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296726
1-[(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275874
1-[(S)-(2-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171277243
1-[(S)-(2-bromo-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275499
3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171299860

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole?
The IUPAC name of 5-bromo-3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole (CID 171290955) is 5-bromo-3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole.
What is the SMILES notation for 5-bromo-3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole?
The canonical SMILES for 5-bromo-3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole is FC(F)(F)Oc1ccc([C@H](c2c[nH]c3ccc(Br)cc23)N2CCNCC2)cc1.
What is the InChIKey of 5-bromo-3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole?
The InChIKey is BREPAYWHJKEKJG-LJQANCHMSA-N. The full InChI is InChI=1S/C20H19BrF3N3O/c21-14-3-6-18-16(11-14)17(12-26-18)19(27-9-7-25-8-10-27)13-1-4-15(5-2-13)28-20(22,23)24/h1-6,11-12,19,25-26H,7-10H2/t19-/m1/s1.
What are the key properties of 5-bromo-3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole?
5-bromo-3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole has a molecular weight of 454.29 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole is sourced from PubChem (CID 171290955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).