5-[1-[(3-chlorophenyl)methyl]indol-3-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

C26H23ClN2O2 — CID 53379407

About 5-[1-[(3-chlorophenyl)methyl]indol-3-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

5-[1-[(3-chlorophenyl)methyl]indol-3-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 53379407) has the molecular formula C26H23ClN2O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 5-[1-[(3-chlorophenyl)methyl]indol-3-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

• Compound Name: 5-[1-[(3-chlorophenyl)methyl]indol-3-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
• PubChem CID: 53379407
• Molecular Formula: C26H23ClN2O2
• Molecular Weight: 430.94 g/mol
• Exact Mass: 430.14
• IUPAC Name: 5-[1-[(3-chlorophenyl)methyl]indol-3-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
• SMILES: CN1CCc2cc3c(cc2C1c1cn(Cc2cccc(Cl)c2)c2ccccc12)OCO3
• InChI: InChI=1S/C26H23ClN2O2/c1-28-10-9-18-12-24-25(31-16-30-24)13-21(18)26(28)22-15-29(23-8-3-2-7-20(22)23)14-17-5-4-6-19(27)11-17/h2-8,11-13,15,26H,9-10,14,16H2,1H3
• InChIKey: ITWOJAHJPCCQEL-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 26.63 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.94
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-chlorophenyl)methyl]indol-3-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?

The IUPAC name of 5-[1-[(3-chlorophenyl)methyl]indol-3-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (CID 53379407) is 5-[1-[(3-chlorophenyl)methyl]indol-3-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.

What is the SMILES notation for 5-[1-[(3-chlorophenyl)methyl]indol-3-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?

The canonical SMILES for 5-[1-[(3-chlorophenyl)methyl]indol-3-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is CN1CCc2cc3c(cc2C1c1cn(Cc2cccc(Cl)c2)c2ccccc12)OCO3.

What is the InChIKey of 5-[1-[(3-chlorophenyl)methyl]indol-3-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?

The InChIKey is ITWOJAHJPCCQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O2/c1-28-10-9-18-12-24-25(31-16-30-24)13-21(18)26(28)22-15-29(23-8-3-2-7-20(22)23)14-17-5-4-6-19(27)11-17/h2-8,11-13,15,26H,9-10,14,16H2,1H3.

What are the key properties of 5-[1-[(3-chlorophenyl)methyl]indol-3-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?

5-[1-[(3-chlorophenyl)methyl]indol-3-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 430.94 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(3-chlorophenyl)methyl]indol-3-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 53379407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).