ethyl (3S,4R)-1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate

C30H32Cl2F2N2O3 — CID 145206476

About ethyl (3S,4R)-1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate

ethyl (3S,4R)-1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate (PubChem CID 145206476) has the molecular formula C30H32Cl2F2N2O3 and a molecular weight of 577.50 g/mol. Its IUPAC name is ethyl (3S,4R)-1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,4R)-1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate
• PubChem CID: 145206476
• Molecular Formula: C30H32Cl2F2N2O3
• Molecular Weight: 577.50 g/mol
• Exact Mass: 576.18
• IUPAC Name: ethyl (3S,4R)-1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate
• SMILES: C=CC(F)(F)c1cc(C)c2cc(Cc3c(Cl)ccc(C(=O)N4CC[C@@H](C(=O)OCC)[C@H](C)C4)c3Cl)n(C)c2c1
• InChI: InChI=1S/C30H32Cl2F2N2O3/c1-6-30(33,34)19-12-17(3)23-14-20(35(5)26(23)13-19)15-24-25(31)9-8-22(27(24)32)28(37)36-11-10-21(18(4)16-36)29(38)39-7-2/h6,8-9,12-14,18,21H,1,7,10-11,15-16H2,2-5H3/t18-,21-/m1/s1
• InChIKey: BPGWCROFRZYMQD-WIYYLYMNSA-N
• XLogP: 7.32
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.50
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (3S,4R)-1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate (CID 145206476) is ethyl (3S,4R)-1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate.

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

The canonical SMILES for ethyl (3S,4R)-1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate is C=CC(F)(F)c1cc(C)c2cc(Cc3c(Cl)ccc(C(=O)N4CC[C@@H](C(=O)OCC)[C@H](C)C4)c3Cl)n(C)c2c1.

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

The InChIKey is BPGWCROFRZYMQD-WIYYLYMNSA-N. The full InChI is InChI=1S/C30H32Cl2F2N2O3/c1-6-30(33,34)19-12-17(3)23-14-20(35(5)26(23)13-19)15-24-25(31)9-8-22(27(24)32)28(37)36-11-10-21(18(4)16-36)29(38)39-7-2/h6,8-9,12-14,18,21H,1,7,10-11,15-16H2,2-5H3/t18-,21-/m1/s1.

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

ethyl (3S,4R)-1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate has a molecular weight of 577.50 g/mol, XLogP of 7.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4R)-1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylate is sourced from PubChem (CID 145206476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).