5-bromo-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole

C25H28BrF3N4 — CID 171357301

IUPAC5-bromo-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole
SMILESFC(F)(F)c1ccc(CN2CCN(Cc3c[nH]c4ccc(Br)cc34)CC2)c(N2CCCC2)c1
InChIInChI=1S/C25H28BrF3N4/c26-21-5-6-23-22(14-21)19(15-30-23)17-32-11-9-31(10-12-32)16-18-3-4-20(25(27,28)29)13-24(18)33-7-1-2-8-33/h3-6,13-15,30H,1-2,7-12,16-17H2
InChIKeyXIPMGJBLMSQBRJ-UHFFFAOYSA-N
MW521.43 g/mol
LogP5.87
Rot. Bonds5

About 5-bromo-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole

5-bromo-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole (PubChem CID 171357301) has the molecular formula C25H28BrF3N4 and a molecular weight of 521.43 g/mol. Its IUPAC name is 5-bromo-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole
PubChem CID171357301
Molecular FormulaC25H28BrF3N4
Molecular Weight521.43 g/mol
Exact Mass520.14
IUPAC Name5-bromo-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole
SMILESFC(F)(F)c1ccc(CN2CCN(Cc3c[nH]c4ccc(Br)cc34)CC2)c(N2CCCC2)c1
InChIInChI=1S/C25H28BrF3N4/c26-21-5-6-23-22(14-21)19(15-30-23)17-32-11-9-31(10-12-32)16-18-3-4-20(25(27,28)29)13-24(18)33-7-1-2-8-33/h3-6,13-15,30H,1-2,7-12,16-17H2
InChIKeyXIPMGJBLMSQBRJ-UHFFFAOYSA-N
XLogP5.87
TPSA25.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.43
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole?
The IUPAC name of 5-bromo-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole (CID 171357301) is 5-bromo-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole.
What is the SMILES notation for 5-bromo-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole?
The canonical SMILES for 5-bromo-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole is FC(F)(F)c1ccc(CN2CCN(Cc3c[nH]c4ccc(Br)cc34)CC2)c(N2CCCC2)c1.
What is the InChIKey of 5-bromo-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole?
The InChIKey is XIPMGJBLMSQBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrF3N4/c26-21-5-6-23-22(14-21)19(15-30-23)17-32-11-9-31(10-12-32)16-18-3-4-20(25(27,28)29)13-24(18)33-7-1-2-8-33/h3-6,13-15,30H,1-2,7-12,16-17H2.
What are the key properties of 5-bromo-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole?
5-bromo-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole has a molecular weight of 521.43 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 171357301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).