4-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]phenyl]methylamino]butanamide

C43H51ClN6O3 — CID 175572144

About 4-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]phenyl]methylamino]butanamide

4-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]phenyl]methylamino]butanamide (PubChem CID 175572144) has the molecular formula C43H51ClN6O3 and a molecular weight of 735.37 g/mol. Its IUPAC name is 4-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]phenyl]methylamino]butanamide.

Molecular Properties

• Compound Name: 4-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]phenyl]methylamino]butanamide
• PubChem CID: 175572144
• Molecular Formula: C43H51ClN6O3
• Molecular Weight: 735.37 g/mol
• Exact Mass: 734.37
• IUPAC Name: 4-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]phenyl]methylamino]butanamide
• SMILES: Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCCC(N)=O)cc2Cl)cccc1-c1cccc2c1CCN2CCCN1CCN(C)CC1
• InChI: InChI=1S/C43H51ClN6O3/c1-31-34(10-4-11-36(31)37-12-5-13-40-38(37)15-19-50(40)18-7-17-49-22-20-48(2)21-23-49)30-53-42-26-41(52-29-33-9-3-8-32(24-33)27-45)35(25-39(42)44)28-47-16-6-14-43(46)51/h3-5,8-13,24-26,47H,6-7,14-23,28-30H2,1-2H3,(H2,46,51)
• InChIKey: HOFJPMDSMTVJES-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 107.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.37
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
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 4-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]phenyl]methylamino]butanamide?

The IUPAC name of 4-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]phenyl]methylamino]butanamide (CID 175572144) is 4-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]phenyl]methylamino]butanamide.

What is the SMILES notation for 4-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]phenyl]methylamino]butanamide?

The canonical SMILES for 4-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]phenyl]methylamino]butanamide is Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCCC(N)=O)cc2Cl)cccc1-c1cccc2c1CCN2CCCN1CCN(C)CC1.

What is the InChIKey of 4-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]phenyl]methylamino]butanamide?

The InChIKey is HOFJPMDSMTVJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51ClN6O3/c1-31-34(10-4-11-36(31)37-12-5-13-40-38(37)15-19-50(40)18-7-17-49-22-20-48(2)21-23-49)30-53-42-26-41(52-29-33-9-3-8-32(24-33)27-45)35(25-39(42)44)28-47-16-6-14-43(46)51/h3-5,8-13,24-26,47H,6-7,14-23,28-30H2,1-2H3,(H2,46,51).

What are the key properties of 4-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]phenyl]methylamino]butanamide?

4-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]phenyl]methylamino]butanamide has a molecular weight of 735.37 g/mol, XLogP of 6.70, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[1-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydroindol-4-yl]phenyl]methoxy]phenyl]methylamino]butanamide is sourced from PubChem (CID 175572144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).