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

C32H34ClN5O3 — CID 142871810

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

2-[1-amino-5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloroindol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 142871810) has the molecular formula C32H34ClN5O3 and a molecular weight of 572.11 g/mol. Its IUPAC name is 2-[1-amino-5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloroindol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[1-amino-5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloroindol-3-yl]-N,N-dimethyl-2-oxoacetamide
• PubChem CID: 142871810
• Molecular Formula: C32H34ClN5O3
• Molecular Weight: 572.11 g/mol
• Exact Mass: 571.24
• IUPAC Name: 2-[1-amino-5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloroindol-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)cn(N)c2cc1Cl
• InChI: InChI=1S/C32H34ClN5O3/c1-20-18-37(21(2)17-36(20)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23)31(40)25-15-24-26(30(39)32(41)35(3)4)19-38(34)28(24)16-27(25)33/h5-16,19-21,29H,17-18,34H2,1-4H3/t20-,21?/m0/s1
• InChIKey: FKCTXQTUAYKAOY-BGERDNNASA-N
• XLogP: 4.60
• TPSA: 91.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.11
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1-amino-5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloroindol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 142871810) is 2-[1-amino-5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloroindol-3-yl]-N,N-dimethyl-2-oxoacetamide.

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

The canonical SMILES for 2-[1-amino-5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloroindol-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)cn(N)c2cc1Cl.

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

The InChIKey is FKCTXQTUAYKAOY-BGERDNNASA-N. The full InChI is InChI=1S/C32H34ClN5O3/c1-20-18-37(21(2)17-36(20)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23)31(40)25-15-24-26(30(39)32(41)35(3)4)19-38(34)28(24)16-27(25)33/h5-16,19-21,29H,17-18,34H2,1-4H3/t20-,21?/m0/s1.

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

2-[1-amino-5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloroindol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 572.11 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-amino-5-[(5S)-4-benzhydryl-2,5-dimethylpiperazine-1-carbonyl]-6-chloroindol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 142871810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).