N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-(3-pyrrolidin-1-ylpropyl)indol-4-yl]phenyl]methoxy]phenyl]methylamino]ethyl]acetamide

C42H46ClN5O3 — CID 175572234

About N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-(3-pyrrolidin-1-ylpropyl)indol-4-yl]phenyl]methoxy]phenyl]methylamino]ethyl]acetamide

N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-(3-pyrrolidin-1-ylpropyl)indol-4-yl]phenyl]methoxy]phenyl]methylamino]ethyl]acetamide (PubChem CID 175572234) has the molecular formula C42H46ClN5O3 and a molecular weight of 704.31 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-(3-pyrrolidin-1-ylpropyl)indol-4-yl]phenyl]methoxy]phenyl]methylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-(3-pyrrolidin-1-ylpropyl)indol-4-yl]phenyl]methoxy]phenyl]methylamino]ethyl]acetamide
• PubChem CID: 175572234
• Molecular Formula: C42H46ClN5O3
• Molecular Weight: 704.31 g/mol
• Exact Mass: 703.33
• IUPAC Name: N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-(3-pyrrolidin-1-ylpropyl)indol-4-yl]phenyl]methoxy]phenyl]methylamino]ethyl]acetamide
• SMILES: CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3ccn4CCCN3CCCC3)c2C)cc1OCc1cccc(C#N)c1
• InChI: InChI=1S/C42H46ClN5O3/c1-30-34(11-6-12-36(30)37-13-7-14-40-38(37)15-22-48(40)21-8-20-47-18-3-4-19-47)29-51-42-25-41(50-28-33-10-5-9-32(23-33)26-44)35(24-39(42)43)27-45-16-17-46-31(2)49/h5-7,9-15,22-25,45H,3-4,8,16-21,27-29H2,1-2H3,(H,46,49)
• InChIKey: MIMADSNWDWUNIH-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 91.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.31
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[2-methyl-3-[1-(3-pyrrolidin-1-ylpropyl)indol-4-yl]phenyl]methoxy]phenyl]methylamino]ethyl]acetamide?

The IUPAC name of N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-(3-pyrrolidin-1-ylpropyl)indol-4-yl]phenyl]methoxy]phenyl]methylamino]ethyl]acetamide (CID 175572234) is N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-(3-pyrrolidin-1-ylpropyl)indol-4-yl]phenyl]methoxy]phenyl]methylamino]ethyl]acetamide.

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

The canonical SMILES for N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-(3-pyrrolidin-1-ylpropyl)indol-4-yl]phenyl]methoxy]phenyl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3ccn4CCCN3CCCC3)c2C)cc1OCc1cccc(C#N)c1.

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

The InChIKey is MIMADSNWDWUNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClN5O3/c1-30-34(11-6-12-36(30)37-13-7-14-40-38(37)15-22-48(40)21-8-20-47-18-3-4-19-47)29-51-42-25-41(50-28-33-10-5-9-32(23-33)26-44)35(24-39(42)43)27-45-16-17-46-31(2)49/h5-7,9-15,22-25,45H,3-4,8,16-21,27-29H2,1-2H3,(H,46,49).

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

N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-(3-pyrrolidin-1-ylpropyl)indol-4-yl]phenyl]methoxy]phenyl]methylamino]ethyl]acetamide has a molecular weight of 704.31 g/mol, XLogP of 8.01, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-(3-pyrrolidin-1-ylpropyl)indol-4-yl]phenyl]methoxy]phenyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 175572234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).