3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole

C23H28Cl2N4O2 — CID 139812432

IUPAC3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole
SMILESCOc1cc2c(CCl)nn(CCN3CCN(c4cccc(Cl)c4C)CC3)c2cc1OC
InChIInChI=1S/C23H28Cl2N4O2/c1-16-18(25)5-4-6-20(16)28-10-7-27(8-11-28)9-12-29-21-14-23(31-3)22(30-2)13-17(21)19(15-24)26-29/h4-6,13-14H,7-12,15H2,1-3H3
InChIKeyJFVAXJRNWUGLJJ-UHFFFAOYSA-N
MW463.41 g/mol
LogP4.58
Rot. Bonds7

About 3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole

3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole (PubChem CID 139812432) has the molecular formula C23H28Cl2N4O2 and a molecular weight of 463.41 g/mol. Its IUPAC name is 3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole.

Molecular Properties

Compound Name3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole
PubChem CID139812432
Molecular FormulaC23H28Cl2N4O2
Molecular Weight463.41 g/mol
Exact Mass462.16
IUPAC Name3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole
SMILESCOc1cc2c(CCl)nn(CCN3CCN(c4cccc(Cl)c4C)CC3)c2cc1OC
InChIInChI=1S/C23H28Cl2N4O2/c1-16-18(25)5-4-6-20(16)28-10-7-27(8-11-28)9-12-29-21-14-23(31-3)22(30-2)13-17(21)19(15-24)26-29/h4-6,13-14H,7-12,15H2,1-3H3
InChIKeyJFVAXJRNWUGLJJ-UHFFFAOYSA-N
XLogP4.58
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole?
The IUPAC name of 3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole (CID 139812432) is 3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole.
What is the SMILES notation for 3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole?
The canonical SMILES for 3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole is COc1cc2c(CCl)nn(CCN3CCN(c4cccc(Cl)c4C)CC3)c2cc1OC.
What is the InChIKey of 3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole?
The InChIKey is JFVAXJRNWUGLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O2/c1-16-18(25)5-4-6-20(16)28-10-7-27(8-11-28)9-12-29-21-14-23(31-3)22(30-2)13-17(21)19(15-24)26-29/h4-6,13-14H,7-12,15H2,1-3H3.
What are the key properties of 3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole?
3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole has a molecular weight of 463.41 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole is sourced from PubChem (CID 139812432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).