2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-propan-2-ylindol-3-yl]-N,N-dimethyl-2-oxoacetamide

C28H31ClFN3O3 — CID 10239303

About 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-propan-2-ylindol-3-yl]-N,N-dimethyl-2-oxoacetamide

2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-propan-2-ylindol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 10239303) has the molecular formula C28H31ClFN3O3 and a molecular weight of 512.03 g/mol. Its IUPAC name is 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-propan-2-ylindol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-propan-2-ylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
• PubChem CID: 10239303
• Molecular Formula: C28H31ClFN3O3
• Molecular Weight: 512.03 g/mol
• Exact Mass: 511.20
• IUPAC Name: 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-propan-2-ylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
• SMILES: CC(C)n1cc(C(=O)C(=O)N(C)C)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(Cl)cc21
• InChI: InChI=1S/C28H31ClFN3O3/c1-17(2)33-16-23(26(34)28(36)31(3)4)21-14-22(24(29)15-25(21)33)27(35)32-11-9-19(10-12-32)13-18-5-7-20(30)8-6-18/h5-8,14-17,19H,9-13H2,1-4H3
• InChIKey: MZMRUIGKKWAWHO-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 62.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.03
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
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-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-propan-2-ylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The IUPAC name of 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-propan-2-ylindol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 10239303) is 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-propan-2-ylindol-3-yl]-N,N-dimethyl-2-oxoacetamide.

What is the SMILES notation for 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-propan-2-ylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The canonical SMILES for 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-propan-2-ylindol-3-yl]-N,N-dimethyl-2-oxoacetamide is CC(C)n1cc(C(=O)C(=O)N(C)C)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(Cl)cc21.

What is the InChIKey of 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-propan-2-ylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The InChIKey is MZMRUIGKKWAWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN3O3/c1-17(2)33-16-23(26(34)28(36)31(3)4)21-14-22(24(29)15-25(21)33)27(35)32-11-9-19(10-12-32)13-18-5-7-20(30)8-6-18/h5-8,14-17,19H,9-13H2,1-4H3.

What are the key properties of 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-propan-2-ylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?

2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-propan-2-ylindol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 512.03 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-propan-2-ylindol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 10239303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).