(E)-1-[(3R,4S)-4-[(1R)-2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-3,4-dihydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one

C28H32ClF2N3O4 — CID 87211219

About (E)-1-[(3R,4S)-4-[(1R)-2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-3,4-dihydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one

(E)-1-[(3R,4S)-4-[(1R)-2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-3,4-dihydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one (PubChem CID 87211219) has the molecular formula C28H32ClF2N3O4 and a molecular weight of 548.03 g/mol. Its IUPAC name is (E)-1-[(3R,4S)-4-[(1R)-2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-3,4-dihydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(3R,4S)-4-[(1R)-2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-3,4-dihydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one
• PubChem CID: 87211219
• Molecular Formula: C28H32ClF2N3O4
• Molecular Weight: 548.03 g/mol
• Exact Mass: 547.20
• IUPAC Name: (E)-1-[(3R,4S)-4-[(1R)-2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-3,4-dihydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1cc(F)cc(F)c1)N1CC[C@](O)([C@H](O)CN2CCC3(CC2)CNc2cc(Cl)ccc23)[C@H](O)C1
• InChI: InChI=1S/C28H32ClF2N3O4/c29-19-2-3-22-23(13-19)32-17-27(22)5-8-33(9-6-27)15-24(35)28(38)7-10-34(16-25(28)36)26(37)4-1-18-11-20(30)14-21(31)12-18/h1-4,11-14,24-25,32,35-36,38H,5-10,15-17H2/b4-1+/t24-,25-,28+/m1/s1
• InChIKey: IWXFYTKSBKFXLE-FISHPLGXSA-N
• XLogP: 2.78
• TPSA: 96.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.03
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R,4S)-4-[(1R)-2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-3,4-dihydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[(3R,4S)-4-[(1R)-2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-3,4-dihydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one (CID 87211219) is (E)-1-[(3R,4S)-4-[(1R)-2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-3,4-dihydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(3R,4S)-4-[(1R)-2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-3,4-dihydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[(3R,4S)-4-[(1R)-2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-3,4-dihydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one is O=C(/C=C/c1cc(F)cc(F)c1)N1CC[C@](O)([C@H](O)CN2CCC3(CC2)CNc2cc(Cl)ccc23)[C@H](O)C1.

What is the InChIKey of (E)-1-[(3R,4S)-4-[(1R)-2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-3,4-dihydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one?

The InChIKey is IWXFYTKSBKFXLE-FISHPLGXSA-N. The full InChI is InChI=1S/C28H32ClF2N3O4/c29-19-2-3-22-23(13-19)32-17-27(22)5-8-33(9-6-27)15-24(35)28(38)7-10-34(16-25(28)36)26(37)4-1-18-11-20(30)14-21(31)12-18/h1-4,11-14,24-25,32,35-36,38H,5-10,15-17H2/b4-1+/t24-,25-,28+/m1/s1.

What are the key properties of (E)-1-[(3R,4S)-4-[(1R)-2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-3,4-dihydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one?

(E)-1-[(3R,4S)-4-[(1R)-2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-3,4-dihydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one has a molecular weight of 548.03 g/mol, XLogP of 2.78, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3R,4S)-4-[(1R)-2-(6-chlorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-3,4-dihydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 87211219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).