(4aR,9bR)-2-[6-(4-benzylpiperazin-1-yl)hexyl]-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

C34H42F2N4 — CID 22820810

About (4aR,9bR)-2-[6-(4-benzylpiperazin-1-yl)hexyl]-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

(4aR,9bR)-2-[6-(4-benzylpiperazin-1-yl)hexyl]-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 22820810) has the molecular formula C34H42F2N4 and a molecular weight of 544.73 g/mol. Its IUPAC name is (4aR,9bR)-2-[6-(4-benzylpiperazin-1-yl)hexyl]-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: (4aR,9bR)-2-[6-(4-benzylpiperazin-1-yl)hexyl]-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
• PubChem CID: 22820810
• Molecular Formula: C34H42F2N4
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.34
• IUPAC Name: (4aR,9bR)-2-[6-(4-benzylpiperazin-1-yl)hexyl]-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
• SMILES: Fc1ccc(N2c3ccc(F)cc3[C@@H]3CN(CCCCCCN4CCN(Cc5ccccc5)CC4)CC[C@H]32)cc1
• InChI: InChI=1S/C34H42F2N4/c35-28-10-13-30(14-11-28)40-33-15-12-29(36)24-31(33)32-26-38(19-16-34(32)40)18-7-2-1-6-17-37-20-22-39(23-21-37)25-27-8-4-3-5-9-27/h3-5,8-15,24,32,34H,1-2,6-7,16-23,25-26H2/t32-,34+/m0/s1
• InChIKey: AIJXJTXQALMOKS-UZNNEEJFSA-N
• XLogP: 6.65
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,9bR)-2-[6-(4-benzylpiperazin-1-yl)hexyl]-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?

The IUPAC name of (4aR,9bR)-2-[6-(4-benzylpiperazin-1-yl)hexyl]-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (CID 22820810) is (4aR,9bR)-2-[6-(4-benzylpiperazin-1-yl)hexyl]-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.

What is the SMILES notation for (4aR,9bR)-2-[6-(4-benzylpiperazin-1-yl)hexyl]-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?

The canonical SMILES for (4aR,9bR)-2-[6-(4-benzylpiperazin-1-yl)hexyl]-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is Fc1ccc(N2c3ccc(F)cc3[C@@H]3CN(CCCCCCN4CCN(Cc5ccccc5)CC4)CC[C@H]32)cc1.

What is the InChIKey of (4aR,9bR)-2-[6-(4-benzylpiperazin-1-yl)hexyl]-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?

The InChIKey is AIJXJTXQALMOKS-UZNNEEJFSA-N. The full InChI is InChI=1S/C34H42F2N4/c35-28-10-13-30(14-11-28)40-33-15-12-29(36)24-31(33)32-26-38(19-16-34(32)40)18-7-2-1-6-17-37-20-22-39(23-21-37)25-27-8-4-3-5-9-27/h3-5,8-15,24,32,34H,1-2,6-7,16-23,25-26H2/t32-,34+/m0/s1.

What are the key properties of (4aR,9bR)-2-[6-(4-benzylpiperazin-1-yl)hexyl]-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?

(4aR,9bR)-2-[6-(4-benzylpiperazin-1-yl)hexyl]-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 544.73 g/mol, XLogP of 6.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,9bR)-2-[6-(4-benzylpiperazin-1-yl)hexyl]-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 22820810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).