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

C28H31FN4O4 — CID 89313580

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

2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 89313580) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethyl-2-oxoacetamide
• PubChem CID: 89313580
• Molecular Formula: C28H31FN4O4
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.23
• IUPAC Name: 2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-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/C28H31FN4O4/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/h4-7,15-16,19,23H,8-9,11-14,17H2,1-3H3
• InChIKey: SZAFBTAWMQNPEZ-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 93.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'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-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The IUPAC name of 2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 89313580) is 2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-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-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The canonical SMILES for 2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-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-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The InChIKey is SZAFBTAWMQNPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4/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/h4-7,15-16,19,23H,8-9,11-14,17H2,1-3H3.

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

2-[1-(cyanomethyl)-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 506.58 g/mol, XLogP of 3.01, 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-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 89313580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).