5-chloro-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-methylindole

C21H22Cl3N3 — CID 171350221

IUPAC5-chloro-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-methylindole
SMILESCn1cc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C21H22Cl3N3/c1-25-12-16(19-10-17(22)4-5-21(19)25)14-27-8-6-26(7-9-27)13-15-2-3-18(23)11-20(15)24/h2-5,10-12H,6-9,13-14H2,1H3
InChIKeyAYURGRIRZZTLSE-UHFFFAOYSA-N
MW422.79 g/mol
LogP5.46
Rot. Bonds4

About 5-chloro-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-methylindole

5-chloro-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-methylindole (PubChem CID 171350221) has the molecular formula C21H22Cl3N3 and a molecular weight of 422.79 g/mol. Its IUPAC name is 5-chloro-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-methylindole.

Molecular Properties

Compound Name5-chloro-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-methylindole
PubChem CID171350221
Molecular FormulaC21H22Cl3N3
Molecular Weight422.79 g/mol
Exact Mass421.09
IUPAC Name5-chloro-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-methylindole
SMILESCn1cc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C21H22Cl3N3/c1-25-12-16(19-10-17(22)4-5-21(19)25)14-27-8-6-26(7-9-27)13-15-2-3-18(23)11-20(15)24/h2-5,10-12H,6-9,13-14H2,1H3
InChIKeyAYURGRIRZZTLSE-UHFFFAOYSA-N
XLogP5.46
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.79
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-methylindole?
The IUPAC name of 5-chloro-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-methylindole (CID 171350221) is 5-chloro-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-methylindole.
What is the SMILES notation for 5-chloro-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-methylindole?
The canonical SMILES for 5-chloro-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-methylindole is Cn1cc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-methylindole?
The InChIKey is AYURGRIRZZTLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3N3/c1-25-12-16(19-10-17(22)4-5-21(19)25)14-27-8-6-26(7-9-27)13-15-2-3-18(23)11-20(15)24/h2-5,10-12H,6-9,13-14H2,1H3.
What are the key properties of 5-chloro-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-methylindole?
5-chloro-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-methylindole has a molecular weight of 422.79 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-methylindole is sourced from PubChem (CID 171350221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).