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

C44H42N6 — CID 127029334

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

9-ethyl-3-[[4-[(9-ethyl-1-phenylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]-1-phenylpyrido[3,4-b]indole (PubChem CID 127029334) has the molecular formula C44H42N6 and a molecular weight of 654.86 g/mol. Its IUPAC name is 9-ethyl-3-[[4-[(9-ethyl-1-phenylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]-1-phenylpyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 9-ethyl-3-[[4-[(9-ethyl-1-phenylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]-1-phenylpyrido[3,4-b]indole
• PubChem CID: 127029334
• Molecular Formula: C44H42N6
• Molecular Weight: 654.86 g/mol
• Exact Mass: 654.35
• IUPAC Name: 9-ethyl-3-[[4-[(9-ethyl-1-phenylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]-1-phenylpyrido[3,4-b]indole
• SMILES: CCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CC)c5c(-c5ccccc5)n4)CC3)nc(-c3ccccc3)c21
• InChI: InChI=1S/C44H42N6/c1-3-49-39-21-13-11-19-35(39)37-27-33(45-41(43(37)49)31-15-7-5-8-16-31)29-47-23-25-48(26-24-47)30-34-28-38-36-20-12-14-22-40(36)50(4-2)44(38)42(46-34)32-17-9-6-10-18-32/h5-22,27-28H,3-4,23-26,29-30H2,1-2H3
• InChIKey: HAIJGKIDDVBBRZ-UHFFFAOYSA-N
• XLogP: 9.38
• 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	654.86
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-ethyl-3-[[4-[(9-ethyl-1-phenylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]-1-phenylpyrido[3,4-b]indole (CID 127029334) is 9-ethyl-3-[[4-[(9-ethyl-1-phenylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]-1-phenylpyrido[3,4-b]indole.

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

The canonical SMILES for 9-ethyl-3-[[4-[(9-ethyl-1-phenylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]-1-phenylpyrido[3,4-b]indole is CCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CC)c5c(-c5ccccc5)n4)CC3)nc(-c3ccccc3)c21.

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

The InChIKey is HAIJGKIDDVBBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N6/c1-3-49-39-21-13-11-19-35(39)37-27-33(45-41(43(37)49)31-15-7-5-8-16-31)29-47-23-25-48(26-24-47)30-34-28-38-36-20-12-14-22-40(36)50(4-2)44(38)42(46-34)32-17-9-6-10-18-32/h5-22,27-28H,3-4,23-26,29-30H2,1-2H3.

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

9-ethyl-3-[[4-[(9-ethyl-1-phenylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]-1-phenylpyrido[3,4-b]indole has a molecular weight of 654.86 g/mol, XLogP of 9.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-ethyl-3-[[4-[(9-ethyl-1-phenylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]-1-phenylpyrido[3,4-b]indole is sourced from PubChem (CID 127029334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).