2-[5-[(2R,5S)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide

C33H33ClF2N4O3 — CID 46232501

About 2-[5-[(2R,5S)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide

2-[5-[(2R,5S)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 46232501) has the molecular formula C33H33ClF2N4O3 and a molecular weight of 607.10 g/mol. Its IUPAC name is 2-[5-[(2R,5S)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[5-[(2R,5S)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
• PubChem CID: 46232501
• Molecular Formula: C33H33ClF2N4O3
• Molecular Weight: 607.10 g/mol
• Exact Mass: 606.22
• IUPAC Name: 2-[5-[(2R,5S)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
• SMILES: C[C@@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
• InChI: InChI=1S/C33H33ClF2N4O3/c1-19-17-40(20(2)16-39(19)30(21-6-10-23(35)11-7-21)22-8-12-24(36)13-9-22)32(42)26-14-25-27(31(41)33(43)37(3)4)18-38(5)29(25)15-28(26)34/h6-15,18-20,30H,16-17H2,1-5H3/t19-,20+/m0/s1
• InChIKey: CQJVPZUAZOIVGF-VQTJNVASSA-N
• XLogP: 5.71
• TPSA: 65.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.10
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R,5S)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The IUPAC name of 2-[5-[(2R,5S)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 46232501) is 2-[5-[(2R,5S)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide.

What is the SMILES notation for 2-[5-[(2R,5S)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The canonical SMILES for 2-[5-[(2R,5S)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide is C[C@@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl.

What is the InChIKey of 2-[5-[(2R,5S)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The InChIKey is CQJVPZUAZOIVGF-VQTJNVASSA-N. The full InChI is InChI=1S/C33H33ClF2N4O3/c1-19-17-40(20(2)16-39(19)30(21-6-10-23(35)11-7-21)22-8-12-24(36)13-9-22)32(42)26-14-25-27(31(41)33(43)37(3)4)18-38(5)29(25)15-28(26)34/h6-15,18-20,30H,16-17H2,1-5H3/t19-,20+/m0/s1.

What are the key properties of 2-[5-[(2R,5S)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?

2-[5-[(2R,5S)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 607.10 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2R,5S)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 46232501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).