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

C42H36F2N6 — CID 127029328

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

9-[(4-fluorophenyl)methyl]-3-[[4-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole (PubChem CID 127029328) has the molecular formula C42H36F2N6 and a molecular weight of 662.79 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-3-[[4-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 9-[(4-fluorophenyl)methyl]-3-[[4-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
• PubChem CID: 127029328
• Molecular Formula: C42H36F2N6
• Molecular Weight: 662.79 g/mol
• Exact Mass: 662.30
• IUPAC Name: 9-[(4-fluorophenyl)methyl]-3-[[4-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
• SMILES: Fc1ccc(Cn2c3ccccc3c3cc(CN4CCN(Cc5cc6c7ccccc7n(Cc7ccc(F)cc7)c6cn5)CC4)ncc32)cc1
• InChI: InChI=1S/C42H36F2N6/c43-31-13-9-29(10-14-31)25-49-39-7-3-1-5-35(39)37-21-33(45-23-41(37)49)27-47-17-19-48(20-18-47)28-34-22-38-36-6-2-4-8-40(36)50(42(38)24-46-34)26-30-11-15-32(44)16-12-30/h1-16,21-24H,17-20,25-28H2
• InChIKey: QLNXIXOCYWKGJZ-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 42.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.79
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-[(4-fluorophenyl)methyl]-3-[[4-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole (CID 127029328) is 9-[(4-fluorophenyl)methyl]-3-[[4-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole.

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

The canonical SMILES for 9-[(4-fluorophenyl)methyl]-3-[[4-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole is Fc1ccc(Cn2c3ccccc3c3cc(CN4CCN(Cc5cc6c7ccccc7n(Cc7ccc(F)cc7)c6cn5)CC4)ncc32)cc1.

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

The InChIKey is QLNXIXOCYWKGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F2N6/c43-31-13-9-29(10-14-31)25-49-39-7-3-1-5-35(39)37-21-33(45-23-41(37)49)27-47-17-19-48(20-18-47)28-34-22-38-36-6-2-4-8-40(36)50(42(38)24-46-34)26-30-11-15-32(44)16-12-30/h1-16,21-24H,17-20,25-28H2.

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

9-[(4-fluorophenyl)methyl]-3-[[4-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole has a molecular weight of 662.79 g/mol, XLogP of 8.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4-fluorophenyl)methyl]-3-[[4-[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole is sourced from PubChem (CID 127029328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).