3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-f]indazole

C28H30ClN5O2 — CID 18184082

About 3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-f]indazole

3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-f]indazole (PubChem CID 18184082) has the molecular formula C28H30ClN5O2 and a molecular weight of 504.03 g/mol. Its IUPAC name is 3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-f]indazole.

Molecular Properties

• Compound Name: 3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-f]indazole
• PubChem CID: 18184082
• Molecular Formula: C28H30ClN5O2
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.21
• IUPAC Name: 3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-f]indazole
• SMILES: Cc1c(Cl)cccc1N1CCN(C(C)Cc2nn(Cc3ccccn3)c3cc4c(cc23)OCO4)CC1
• InChI: InChI=1S/C28H30ClN5O2/c1-19(32-10-12-33(13-11-32)25-8-5-7-23(29)20(25)2)14-24-22-15-27-28(36-18-35-27)16-26(22)34(31-24)17-21-6-3-4-9-30-21/h3-9,15-16,19H,10-14,17-18H2,1-2H3
• InChIKey: KSFHJZNYSYFPFU-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 55.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-f]indazole?

The IUPAC name of 3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-f]indazole (CID 18184082) is 3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-f]indazole.

What is the SMILES notation for 3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-f]indazole?

The canonical SMILES for 3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-f]indazole is Cc1c(Cl)cccc1N1CCN(C(C)Cc2nn(Cc3ccccn3)c3cc4c(cc23)OCO4)CC1.

What is the InChIKey of 3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-f]indazole?

The InChIKey is KSFHJZNYSYFPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O2/c1-19(32-10-12-33(13-11-32)25-8-5-7-23(29)20(25)2)14-24-22-15-27-28(36-18-35-27)16-26(22)34(31-24)17-21-6-3-4-9-30-21/h3-9,15-16,19H,10-14,17-18H2,1-2H3.

What are the key properties of 3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-f]indazole?

3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-f]indazole has a molecular weight of 504.03 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-f]indazole is sourced from PubChem (CID 18184082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).