5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole

C33H38ClFN4O — CID 129200856

About 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole

5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole (PubChem CID 129200856) has the molecular formula C33H38ClFN4O and a molecular weight of 561.15 g/mol. Its IUPAC name is 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole.

Molecular Properties

• Compound Name: 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole
• PubChem CID: 129200856
• Molecular Formula: C33H38ClFN4O
• Molecular Weight: 561.15 g/mol
• Exact Mass: 560.27
• IUPAC Name: 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole
• SMILES: FCOc1ccc(-c2cn(CC3CCNCC3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1
• InChI: InChI=1S/C33H38ClFN4O/c34-32-4-2-1-3-28(32)22-38-17-15-37(16-18-38)20-26-5-10-33-30(19-26)31(27-6-8-29(9-7-27)40-24-35)23-39(33)21-25-11-13-36-14-12-25/h1-10,19,23,25,36H,11-18,20-22,24H2
• InChIKey: PUKMJROWOMTIIP-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 32.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.15
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole?

The IUPAC name of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole (CID 129200856) is 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole.

What is the SMILES notation for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole?

The canonical SMILES for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole is FCOc1ccc(-c2cn(CC3CCNCC3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1.

What is the InChIKey of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole?

The InChIKey is PUKMJROWOMTIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN4O/c34-32-4-2-1-3-28(32)22-38-17-15-37(16-18-38)20-26-5-10-33-30(19-26)31(27-6-8-29(9-7-27)40-24-35)23-39(33)21-25-11-13-36-14-12-25/h1-10,19,23,25,36H,11-18,20-22,24H2.

What are the key properties of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole?

5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole has a molecular weight of 561.15 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(fluoromethoxy)phenyl]-1-(piperidin-4-ylmethyl)indole is sourced from PubChem (CID 129200856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).