5-bromo-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole

C20H20BrCl2N3 — CID 171346183

IUPAC5-bromo-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole
SMILESClc1ccc(CN2CCN(Cc3c[nH]c4ccc(Br)cc34)CC2)c(Cl)c1
InChIInChI=1S/C20H20BrCl2N3/c21-16-2-4-20-18(9-16)15(11-24-20)13-26-7-5-25(6-8-26)12-14-1-3-17(22)10-19(14)23/h1-4,9-11,24H,5-8,12-13H2
InChIKeyUECIZERKLRBDFD-UHFFFAOYSA-N
MW453.21 g/mol
LogP5.55
Rot. Bonds4

About 5-bromo-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole

5-bromo-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole (PubChem CID 171346183) has the molecular formula C20H20BrCl2N3 and a molecular weight of 453.21 g/mol. Its IUPAC name is 5-bromo-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole
PubChem CID171346183
Molecular FormulaC20H20BrCl2N3
Molecular Weight453.21 g/mol
Exact Mass451.02
IUPAC Name5-bromo-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole
SMILESClc1ccc(CN2CCN(Cc3c[nH]c4ccc(Br)cc34)CC2)c(Cl)c1
InChIInChI=1S/C20H20BrCl2N3/c21-16-2-4-20-18(9-16)15(11-24-20)13-26-7-5-25(6-8-26)12-14-1-3-17(22)10-19(14)23/h1-4,9-11,24H,5-8,12-13H2
InChIKeyUECIZERKLRBDFD-UHFFFAOYSA-N
XLogP5.55
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.21
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
The IUPAC name of 5-bromo-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole (CID 171346183) is 5-bromo-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole.
What is the SMILES notation for 5-bromo-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
The canonical SMILES for 5-bromo-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole is Clc1ccc(CN2CCN(Cc3c[nH]c4ccc(Br)cc34)CC2)c(Cl)c1.
What is the InChIKey of 5-bromo-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
The InChIKey is UECIZERKLRBDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrCl2N3/c21-16-2-4-20-18(9-16)15(11-24-20)13-26-7-5-25(6-8-26)12-14-1-3-17(22)10-19(14)23/h1-4,9-11,24H,5-8,12-13H2.
What are the key properties of 5-bromo-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
5-bromo-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole has a molecular weight of 453.21 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 171346183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).