9-[(3-chlorophenyl)methyl]-3-[[4-[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-methylpyrido[3,4-b]indole

C44H40Cl2N6 — CID 127029330

About 9-[(3-chlorophenyl)methyl]-3-[[4-[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-methylpyrido[3,4-b]indole

9-[(3-chlorophenyl)methyl]-3-[[4-[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-methylpyrido[3,4-b]indole (PubChem CID 127029330) has the molecular formula C44H40Cl2N6 and a molecular weight of 723.75 g/mol. Its IUPAC name is 9-[(3-chlorophenyl)methyl]-3-[[4-[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-methylpyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 9-[(3-chlorophenyl)methyl]-3-[[4-[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-methylpyrido[3,4-b]indole
• PubChem CID: 127029330
• Molecular Formula: C44H40Cl2N6
• Molecular Weight: 723.75 g/mol
• Exact Mass: 722.27
• IUPAC Name: 9-[(3-chlorophenyl)methyl]-3-[[4-[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-methylpyrido[3,4-b]indole
• SMILES: Cc1nc(CN2CCN(Cc3cc4c5ccccc5n(Cc5cccc(Cl)c5)c4c(C)n3)CC2)cc2c3ccccc3n(Cc3cccc(Cl)c3)c12
• InChI: InChI=1S/C44H40Cl2N6/c1-29-43-39(37-13-3-5-15-41(37)51(43)25-31-9-7-11-33(45)21-31)23-35(47-29)27-49-17-19-50(20-18-49)28-36-24-40-38-14-4-6-16-42(38)52(44(40)30(2)48-36)26-32-10-8-12-34(46)22-32/h3-16,21-24H,17-20,25-28H2,1-2H3
• InChIKey: VJXQTXZNBIQSAK-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 42.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.75
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[(3-chlorophenyl)methyl]-3-[[4-[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-methylpyrido[3,4-b]indole?

The IUPAC name of 9-[(3-chlorophenyl)methyl]-3-[[4-[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-methylpyrido[3,4-b]indole (CID 127029330) is 9-[(3-chlorophenyl)methyl]-3-[[4-[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-methylpyrido[3,4-b]indole.

What is the SMILES notation for 9-[(3-chlorophenyl)methyl]-3-[[4-[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-methylpyrido[3,4-b]indole?

The canonical SMILES for 9-[(3-chlorophenyl)methyl]-3-[[4-[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-methylpyrido[3,4-b]indole is Cc1nc(CN2CCN(Cc3cc4c5ccccc5n(Cc5cccc(Cl)c5)c4c(C)n3)CC2)cc2c3ccccc3n(Cc3cccc(Cl)c3)c12.

What is the InChIKey of 9-[(3-chlorophenyl)methyl]-3-[[4-[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-methylpyrido[3,4-b]indole?

The InChIKey is VJXQTXZNBIQSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40Cl2N6/c1-29-43-39(37-13-3-5-15-41(37)51(43)25-31-9-7-11-33(45)21-31)23-35(47-29)27-49-17-19-50(20-18-49)28-36-24-40-38-14-4-6-16-42(38)52(44(40)30(2)48-36)26-32-10-8-12-34(46)22-32/h3-16,21-24H,17-20,25-28H2,1-2H3.

What are the key properties of 9-[(3-chlorophenyl)methyl]-3-[[4-[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-methylpyrido[3,4-b]indole?

9-[(3-chlorophenyl)methyl]-3-[[4-[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-methylpyrido[3,4-b]indole has a molecular weight of 723.75 g/mol, XLogP of 10.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3-chlorophenyl)methyl]-3-[[4-[[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]-1-methylpyrido[3,4-b]indole is sourced from PubChem (CID 127029330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).