N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[1-[3-(3-hydroxyazetidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide

C41H44ClN5O4 — CID 175572237

About N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[1-[3-(3-hydroxyazetidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide

N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[1-[3-(3-hydroxyazetidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide (PubChem CID 175572237) has the molecular formula C41H44ClN5O4 and a molecular weight of 706.29 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[1-[3-(3-hydroxyazetidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[1-[3-(3-hydroxyazetidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide
• PubChem CID: 175572237
• Molecular Formula: C41H44ClN5O4
• Molecular Weight: 706.29 g/mol
• Exact Mass: 705.31
• IUPAC Name: N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[1-[3-(3-hydroxyazetidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide
• SMILES: CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3ccn4CCCN3CC(O)C3)c2C)cc1OCc1cccc(C#N)c1
• InChI: InChI=1S/C41H44ClN5O4/c1-28-32(9-4-10-35(28)36-11-5-12-39-37(36)13-18-47(39)17-6-16-46-24-34(49)25-46)27-51-41-21-40(50-26-31-8-3-7-30(19-31)22-43)33(20-38(41)42)23-44-14-15-45-29(2)48/h3-5,7-13,18-21,34,44,49H,6,14-17,23-27H2,1-2H3,(H,45,48)
• InChIKey: QRXCBUFULHAQKC-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 111.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.29
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[1-[3-(3-hydroxyazetidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide?

The IUPAC name of N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[1-[3-(3-hydroxyazetidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide (CID 175572237) is N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[1-[3-(3-hydroxyazetidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[1-[3-(3-hydroxyazetidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide?

The canonical SMILES for N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[1-[3-(3-hydroxyazetidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3ccn4CCCN3CC(O)C3)c2C)cc1OCc1cccc(C#N)c1.

What is the InChIKey of N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[1-[3-(3-hydroxyazetidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide?

The InChIKey is QRXCBUFULHAQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClN5O4/c1-28-32(9-4-10-35(28)36-11-5-12-39-37(36)13-18-47(39)17-6-16-46-24-34(49)25-46)27-51-41-21-40(50-26-31-8-3-7-30(19-31)22-43)33(20-38(41)42)23-44-14-15-45-29(2)48/h3-5,7-13,18-21,34,44,49H,6,14-17,23-27H2,1-2H3,(H,45,48).

What are the key properties of N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[1-[3-(3-hydroxyazetidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide?

N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[1-[3-(3-hydroxyazetidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide has a molecular weight of 706.29 g/mol, XLogP of 6.59, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[1-[3-(3-hydroxyazetidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 175572237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).