1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methyl-2,3-dihydroindol-3-yl]-2-(4,4-dimethyl-1,3-oxazolidin-3-yl)ethane-1,2-dione

C29H33ClFN3O4 — CID 71148702

About 1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methyl-2,3-dihydroindol-3-yl]-2-(4,4-dimethyl-1,3-oxazolidin-3-yl)ethane-1,2-dione

1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methyl-2,3-dihydroindol-3-yl]-2-(4,4-dimethyl-1,3-oxazolidin-3-yl)ethane-1,2-dione (PubChem CID 71148702) has the molecular formula C29H33ClFN3O4 and a molecular weight of 542.05 g/mol. Its IUPAC name is 1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methyl-2,3-dihydroindol-3-yl]-2-(4,4-dimethyl-1,3-oxazolidin-3-yl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methyl-2,3-dihydroindol-3-yl]-2-(4,4-dimethyl-1,3-oxazolidin-3-yl)ethane-1,2-dione
• PubChem CID: 71148702
• Molecular Formula: C29H33ClFN3O4
• Molecular Weight: 542.05 g/mol
• Exact Mass: 541.21
• IUPAC Name: 1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methyl-2,3-dihydroindol-3-yl]-2-(4,4-dimethyl-1,3-oxazolidin-3-yl)ethane-1,2-dione
• SMILES: CN1CC(C(=O)C(=O)N2COCC2(C)C)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(Cl)cc21
• InChI: InChI=1S/C29H33ClFN3O4/c1-29(2)16-38-17-34(29)28(37)26(35)23-15-32(3)25-14-24(30)22(13-21(23)25)27(36)33-10-8-19(9-11-33)12-18-4-6-20(31)7-5-18/h4-7,13-14,19,23H,8-12,15-17H2,1-3H3
• InChIKey: YMSANVYJOOHGOK-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.05
LogP ≤ 5	4.27
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 1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methyl-2,3-dihydroindol-3-yl]-2-(4,4-dimethyl-1,3-oxazolidin-3-yl)ethane-1,2-dione?

The IUPAC name of 1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methyl-2,3-dihydroindol-3-yl]-2-(4,4-dimethyl-1,3-oxazolidin-3-yl)ethane-1,2-dione (CID 71148702) is 1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methyl-2,3-dihydroindol-3-yl]-2-(4,4-dimethyl-1,3-oxazolidin-3-yl)ethane-1,2-dione.

What is the SMILES notation for 1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methyl-2,3-dihydroindol-3-yl]-2-(4,4-dimethyl-1,3-oxazolidin-3-yl)ethane-1,2-dione?

The canonical SMILES for 1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methyl-2,3-dihydroindol-3-yl]-2-(4,4-dimethyl-1,3-oxazolidin-3-yl)ethane-1,2-dione is CN1CC(C(=O)C(=O)N2COCC2(C)C)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(Cl)cc21.

What is the InChIKey of 1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methyl-2,3-dihydroindol-3-yl]-2-(4,4-dimethyl-1,3-oxazolidin-3-yl)ethane-1,2-dione?

The InChIKey is YMSANVYJOOHGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN3O4/c1-29(2)16-38-17-34(29)28(37)26(35)23-15-32(3)25-14-24(30)22(13-21(23)25)27(36)33-10-8-19(9-11-33)12-18-4-6-20(31)7-5-18/h4-7,13-14,19,23H,8-12,15-17H2,1-3H3.

What are the key properties of 1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methyl-2,3-dihydroindol-3-yl]-2-(4,4-dimethyl-1,3-oxazolidin-3-yl)ethane-1,2-dione?

1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methyl-2,3-dihydroindol-3-yl]-2-(4,4-dimethyl-1,3-oxazolidin-3-yl)ethane-1,2-dione has a molecular weight of 542.05 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methyl-2,3-dihydroindol-3-yl]-2-(4,4-dimethyl-1,3-oxazolidin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 71148702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).