N-[7-(2-chlorophenyl)-7-(4-methylphenyl)-2-oxo-7-phenylheptyl]-4-[3-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-indol-2-yl]phenoxy]butanamide

C56H57ClN6O3 — CID 159058115

About N-[7-(2-chlorophenyl)-7-(4-methylphenyl)-2-oxo-7-phenylheptyl]-4-[3-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-indol-2-yl]phenoxy]butanamide

N-[7-(2-chlorophenyl)-7-(4-methylphenyl)-2-oxo-7-phenylheptyl]-4-[3-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-indol-2-yl]phenoxy]butanamide (PubChem CID 159058115) has the molecular formula C56H57ClN6O3 and a molecular weight of 897.56 g/mol. Its IUPAC name is N-[7-(2-chlorophenyl)-7-(4-methylphenyl)-2-oxo-7-phenylheptyl]-4-[3-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-indol-2-yl]phenoxy]butanamide.

Molecular Properties

• Compound Name: N-[7-(2-chlorophenyl)-7-(4-methylphenyl)-2-oxo-7-phenylheptyl]-4-[3-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-indol-2-yl]phenoxy]butanamide
• PubChem CID: 159058115
• Molecular Formula: C56H57ClN6O3
• Molecular Weight: 897.56 g/mol
• Exact Mass: 896.42
• IUPAC Name: N-[7-(2-chlorophenyl)-7-(4-methylphenyl)-2-oxo-7-phenylheptyl]-4-[3-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-indol-2-yl]phenoxy]butanamide
• SMILES: Cc1ccc(C(CCCCC(=O)CNC(=O)CCCOc2cccc(C3=Nc4ccc(-c5nc6ccc(N7CCN(C)CC7)cc6[nH]5)cc4C3)c2)(c2ccccc2)c2ccccc2Cl)cc1
• InChI: InChI=1S/C56H57ClN6O3/c1-39-20-23-44(24-21-39)56(43-13-4-3-5-14-43,48-17-6-7-18-49(48)57)28-9-8-15-46(64)38-58-54(65)19-11-33-66-47-16-10-12-40(35-47)52-36-42-34-41(22-26-50(42)59-52)55-60-51-27-25-45(37-53(51)61-55)63-31-29-62(2)30-32-63/h3-7,10,12-14,16-18,20-27,34-35,37H,8-9,11,15,19,28-33,36,38H2,1-2H3,(H,58,65)(H,60,61)
• InChIKey: LULMQJACOKHKEP-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 102.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.56
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chlorophenyl)-7-(4-methylphenyl)-2-oxo-7-phenylheptyl]-4-[3-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-indol-2-yl]phenoxy]butanamide?

The IUPAC name of N-[7-(2-chlorophenyl)-7-(4-methylphenyl)-2-oxo-7-phenylheptyl]-4-[3-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-indol-2-yl]phenoxy]butanamide (CID 159058115) is N-[7-(2-chlorophenyl)-7-(4-methylphenyl)-2-oxo-7-phenylheptyl]-4-[3-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-indol-2-yl]phenoxy]butanamide.

What is the SMILES notation for N-[7-(2-chlorophenyl)-7-(4-methylphenyl)-2-oxo-7-phenylheptyl]-4-[3-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-indol-2-yl]phenoxy]butanamide?

The canonical SMILES for N-[7-(2-chlorophenyl)-7-(4-methylphenyl)-2-oxo-7-phenylheptyl]-4-[3-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-indol-2-yl]phenoxy]butanamide is Cc1ccc(C(CCCCC(=O)CNC(=O)CCCOc2cccc(C3=Nc4ccc(-c5nc6ccc(N7CCN(C)CC7)cc6[nH]5)cc4C3)c2)(c2ccccc2)c2ccccc2Cl)cc1.

What is the InChIKey of N-[7-(2-chlorophenyl)-7-(4-methylphenyl)-2-oxo-7-phenylheptyl]-4-[3-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-indol-2-yl]phenoxy]butanamide?

The InChIKey is LULMQJACOKHKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57ClN6O3/c1-39-20-23-44(24-21-39)56(43-13-4-3-5-14-43,48-17-6-7-18-49(48)57)28-9-8-15-46(64)38-58-54(65)19-11-33-66-47-16-10-12-40(35-47)52-36-42-34-41(22-26-50(42)59-52)55-60-51-27-25-45(37-53(51)61-55)63-31-29-62(2)30-32-63/h3-7,10,12-14,16-18,20-27,34-35,37H,8-9,11,15,19,28-33,36,38H2,1-2H3,(H,58,65)(H,60,61).

What are the key properties of N-[7-(2-chlorophenyl)-7-(4-methylphenyl)-2-oxo-7-phenylheptyl]-4-[3-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-indol-2-yl]phenoxy]butanamide?

N-[7-(2-chlorophenyl)-7-(4-methylphenyl)-2-oxo-7-phenylheptyl]-4-[3-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-indol-2-yl]phenoxy]butanamide has a molecular weight of 897.56 g/mol, XLogP of 11.06, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(2-chlorophenyl)-7-(4-methylphenyl)-2-oxo-7-phenylheptyl]-4-[3-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-indol-2-yl]phenoxy]butanamide is sourced from PubChem (CID 159058115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).