[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(7-methoxynaphthalen-1-yl)ethyl]piperazin-1-yl]methanone

C43H53N5O2 — CID 118666773

About [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(7-methoxynaphthalen-1-yl)ethyl]piperazin-1-yl]methanone

[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(7-methoxynaphthalen-1-yl)ethyl]piperazin-1-yl]methanone (PubChem CID 118666773) has the molecular formula C43H53N5O2 and a molecular weight of 671.93 g/mol. Its IUPAC name is [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(7-methoxynaphthalen-1-yl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(7-methoxynaphthalen-1-yl)ethyl]piperazin-1-yl]methanone
• PubChem CID: 118666773
• Molecular Formula: C43H53N5O2
• Molecular Weight: 671.93 g/mol
• Exact Mass: 671.42
• IUPAC Name: [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(7-methoxynaphthalen-1-yl)ethyl]piperazin-1-yl]methanone
• SMILES: COc1ccc2cccc(CCN3CCN(C(=O)c4cccc(Cc5ccc6c(c5)c(C)c(C)n6CCCN5CCN(C)CC5)c4)CC3)c2c1
• InChI: InChI=1S/C43H53N5O2/c1-32-33(2)48(18-7-17-45-22-20-44(3)21-23-45)42-15-12-35(30-40(32)42)28-34-8-5-11-38(29-34)43(49)47-26-24-46(25-27-47)19-16-37-10-6-9-36-13-14-39(50-4)31-41(36)37/h5-6,8-15,29-31H,7,16-28H2,1-4H3
• InChIKey: HTBLGYIEAWWSTP-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 44.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.93
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(7-methoxynaphthalen-1-yl)ethyl]piperazin-1-yl]methanone?

The IUPAC name of [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(7-methoxynaphthalen-1-yl)ethyl]piperazin-1-yl]methanone (CID 118666773) is [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(7-methoxynaphthalen-1-yl)ethyl]piperazin-1-yl]methanone.

What is the SMILES notation for [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(7-methoxynaphthalen-1-yl)ethyl]piperazin-1-yl]methanone?

The canonical SMILES for [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(7-methoxynaphthalen-1-yl)ethyl]piperazin-1-yl]methanone is COc1ccc2cccc(CCN3CCN(C(=O)c4cccc(Cc5ccc6c(c5)c(C)c(C)n6CCCN5CCN(C)CC5)c4)CC3)c2c1.

What is the InChIKey of [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(7-methoxynaphthalen-1-yl)ethyl]piperazin-1-yl]methanone?

The InChIKey is HTBLGYIEAWWSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N5O2/c1-32-33(2)48(18-7-17-45-22-20-44(3)21-23-45)42-15-12-35(30-40(32)42)28-34-8-5-11-38(29-34)43(49)47-26-24-46(25-27-47)19-16-37-10-6-9-36-13-14-39(50-4)31-41(36)37/h5-6,8-15,29-31H,7,16-28H2,1-4H3.

What are the key properties of [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(7-methoxynaphthalen-1-yl)ethyl]piperazin-1-yl]methanone?

[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(7-methoxynaphthalen-1-yl)ethyl]piperazin-1-yl]methanone has a molecular weight of 671.93 g/mol, XLogP of 6.65, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(7-methoxynaphthalen-1-yl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118666773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).