2-[5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide

C32H33ClN4O3 — CID 142871738

About 2-[5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide

2-[5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 142871738) has the molecular formula C32H33ClN4O3 and a molecular weight of 557.09 g/mol. Its IUPAC name is 2-[5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
• PubChem CID: 142871738
• Molecular Formula: C32H33ClN4O3
• Molecular Weight: 557.09 g/mol
• Exact Mass: 556.22
• IUPAC Name: 2-[5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
• SMILES: CC1CN(C(c2ccccc2)c2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)c[nH]c2cc1Cl
• InChI: InChI=1S/C32H33ClN4O3/c1-20-19-37(21(2)18-36(20)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23)31(39)25-15-24-26(30(38)32(40)35(3)4)17-34-28(24)16-27(25)33/h5-17,20-21,29,34H,18-19H2,1-4H3/t20-,21?/m0/s1
• InChIKey: FIHMDGOMZOGPMU-BGERDNNASA-N
• XLogP: 5.42
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.09
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The IUPAC name of 2-[5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 142871738) is 2-[5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide.

What is the SMILES notation for 2-[5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The canonical SMILES for 2-[5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide is CC1CN(C(c2ccccc2)c2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)c[nH]c2cc1Cl.

What is the InChIKey of 2-[5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The InChIKey is FIHMDGOMZOGPMU-BGERDNNASA-N. The full InChI is InChI=1S/C32H33ClN4O3/c1-20-19-37(21(2)18-36(20)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23)31(39)25-15-24-26(30(38)32(40)35(3)4)17-34-28(24)16-27(25)33/h5-17,20-21,29,34H,18-19H2,1-4H3/t20-,21?/m0/s1.

What are the key properties of 2-[5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?

2-[5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 557.09 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 142871738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).