2-[3-[4-[(4-ethylphenyl)methyl]piperidine-1-carbonyl]-1-(methylsulfanylmethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide

C29H35N3O3S — CID 142143000

About 2-[3-[4-[(4-ethylphenyl)methyl]piperidine-1-carbonyl]-1-(methylsulfanylmethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide

2-[3-[4-[(4-ethylphenyl)methyl]piperidine-1-carbonyl]-1-(methylsulfanylmethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 142143000) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is 2-[3-[4-[(4-ethylphenyl)methyl]piperidine-1-carbonyl]-1-(methylsulfanylmethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[3-[4-[(4-ethylphenyl)methyl]piperidine-1-carbonyl]-1-(methylsulfanylmethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide
• PubChem CID: 142143000
• Molecular Formula: C29H35N3O3S
• Molecular Weight: 505.68 g/mol
• Exact Mass: 505.24
• IUPAC Name: 2-[3-[4-[(4-ethylphenyl)methyl]piperidine-1-carbonyl]-1-(methylsulfanylmethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide
• SMILES: CCc1ccc(CC2CCN(C(=O)c3cn(CSC)c4ccc(C(=O)C(=O)N(C)C)cc34)CC2)cc1
• InChI: InChI=1S/C29H35N3O3S/c1-5-20-6-8-21(9-7-20)16-22-12-14-31(15-13-22)28(34)25-18-32(19-36-4)26-11-10-23(17-24(25)26)27(33)29(35)30(2)3/h6-11,17-18,22H,5,12-16,19H2,1-4H3
• InChIKey: XCAXIVWXOBSQTP-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.68
LogP ≤ 5	4.89
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-[3-[4-[(4-ethylphenyl)methyl]piperidine-1-carbonyl]-1-(methylsulfanylmethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide?

The IUPAC name of 2-[3-[4-[(4-ethylphenyl)methyl]piperidine-1-carbonyl]-1-(methylsulfanylmethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide (CID 142143000) is 2-[3-[4-[(4-ethylphenyl)methyl]piperidine-1-carbonyl]-1-(methylsulfanylmethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide.

What is the SMILES notation for 2-[3-[4-[(4-ethylphenyl)methyl]piperidine-1-carbonyl]-1-(methylsulfanylmethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide?

The canonical SMILES for 2-[3-[4-[(4-ethylphenyl)methyl]piperidine-1-carbonyl]-1-(methylsulfanylmethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide is CCc1ccc(CC2CCN(C(=O)c3cn(CSC)c4ccc(C(=O)C(=O)N(C)C)cc34)CC2)cc1.

What is the InChIKey of 2-[3-[4-[(4-ethylphenyl)methyl]piperidine-1-carbonyl]-1-(methylsulfanylmethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide?

The InChIKey is XCAXIVWXOBSQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-5-20-6-8-21(9-7-20)16-22-12-14-31(15-13-22)28(34)25-18-32(19-36-4)26-11-10-23(17-24(25)26)27(33)29(35)30(2)3/h6-11,17-18,22H,5,12-16,19H2,1-4H3.

What are the key properties of 2-[3-[4-[(4-ethylphenyl)methyl]piperidine-1-carbonyl]-1-(methylsulfanylmethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide?

2-[3-[4-[(4-ethylphenyl)methyl]piperidine-1-carbonyl]-1-(methylsulfanylmethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 505.68 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(4-ethylphenyl)methyl]piperidine-1-carbonyl]-1-(methylsulfanylmethyl)indol-5-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 142143000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).