1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid

C28H28Cl2F2N2O3 — CID 145206433

About 1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid

1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 145206433) has the molecular formula C28H28Cl2F2N2O3 and a molecular weight of 549.45 g/mol. Its IUPAC name is 1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 145206433
• Molecular Formula: C28H28Cl2F2N2O3
• Molecular Weight: 549.45 g/mol
• Exact Mass: 548.14
• IUPAC Name: 1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid
• SMILES: C=CC(F)(F)c1cc(C)c2cc(Cc3c(Cl)ccc(C(=O)N4CCC(C)(C(=O)O)CC4)c3Cl)n(C)c2c1
• InChI: InChI=1S/C28H28Cl2F2N2O3/c1-5-28(31,32)17-12-16(2)20-14-18(33(4)23(20)13-17)15-21-22(29)7-6-19(24(21)30)25(35)34-10-8-27(3,9-11-34)26(36)37/h5-7,12-14H,1,8-11,15H2,2-4H3,(H,36,37)
• InChIKey: LBAUVKCMEVCIHK-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.45
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid (CID 145206433) is 1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid is C=CC(F)(F)c1cc(C)c2cc(Cc3c(Cl)ccc(C(=O)N4CCC(C)(C(=O)O)CC4)c3Cl)n(C)c2c1.

What is the InChIKey of 1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid?

The InChIKey is LBAUVKCMEVCIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2F2N2O3/c1-5-28(31,32)17-12-16(2)20-14-18(33(4)23(20)13-17)15-21-22(29)7-6-19(24(21)30)25(35)34-10-8-27(3,9-11-34)26(36)37/h5-7,12-14H,1,8-11,15H2,2-4H3,(H,36,37).

What are the key properties of 1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid?

1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 549.45 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 145206433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).