(2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide

C34H42ClN5O2 — CID 162676054

About (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide

(2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide (PubChem CID 162676054) has the molecular formula C34H42ClN5O2 and a molecular weight of 588.20 g/mol. Its IUPAC name is (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide
• PubChem CID: 162676054
• Molecular Formula: C34H42ClN5O2
• Molecular Weight: 588.20 g/mol
• Exact Mass: 587.30
• IUPAC Name: (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide
• SMILES: C[C@H](NCc1ccc(OCCCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1)C(N)=O
• InChI: InChI=1S/C34H42ClN5O2/c1-26(34(36)41)37-24-27-11-13-30(14-12-27)42-22-4-2-3-16-38-18-20-39(21-19-38)32-9-6-10-33-31(32)15-17-40(33)25-28-7-5-8-29(35)23-28/h5-15,17,23,26,37H,2-4,16,18-22,24-25H2,1H3,(H2,36,41)/t26-/m0/s1
• InChIKey: OFATVJAEJSKMMU-SANMLTNESA-N
• XLogP: 5.68
• TPSA: 75.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.20
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide?

The IUPAC name of (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide (CID 162676054) is (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide.

What is the SMILES notation for (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide?

The canonical SMILES for (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide is C[C@H](NCc1ccc(OCCCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1)C(N)=O.

What is the InChIKey of (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide?

The InChIKey is OFATVJAEJSKMMU-SANMLTNESA-N. The full InChI is InChI=1S/C34H42ClN5O2/c1-26(34(36)41)37-24-27-11-13-30(14-12-27)42-22-4-2-3-16-38-18-20-39(21-19-38)32-9-6-10-33-31(32)15-17-40(33)25-28-7-5-8-29(35)23-28/h5-15,17,23,26,37H,2-4,16,18-22,24-25H2,1H3,(H2,36,41)/t26-/m0/s1.

What are the key properties of (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide?

(2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide has a molecular weight of 588.20 g/mol, XLogP of 5.68, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[5-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]pentoxy]phenyl]methylamino]propanamide is sourced from PubChem (CID 162676054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).