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

C28H29FN4O4 — CID 10217847

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

2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 10217847) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide
• PubChem CID: 10217847
• Molecular Formula: C28H29FN4O4
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.22
• IUPAC Name: 2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide
• SMILES: COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N(C)C)cn2CC#N
• InChI: InChI=1S/C28H29FN4O4/c1-31(2)28(36)26(34)23-17-33(13-10-30)24-16-25(37-3)22(15-21(23)24)27(35)32-11-8-19(9-12-32)14-18-4-6-20(29)7-5-18/h4-7,15-17,19H,8-9,11-14H2,1-3H3
• InChIKey: VFJUJQDAGNKNJM-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 95.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
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-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The IUPAC name of 2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 10217847) is 2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide.

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

The canonical SMILES for 2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide is COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N(C)C)cn2CC#N.

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

The InChIKey is VFJUJQDAGNKNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-31(2)28(36)26(34)23-17-33(13-10-30)24-16-25(37-3)22(15-21(23)24)27(35)32-11-8-19(9-12-32)14-18-4-6-20(29)7-5-18/h4-7,15-17,19H,8-9,11-14H2,1-3H3.

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

2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 504.56 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxyindol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 10217847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).