1-[4-[2-(6-chloro-3'-hydroxyspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one

C28H32ClF2N3O4 — CID 66938367

About 1-[4-[2-(6-chloro-3'-hydroxyspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one

1-[4-[2-(6-chloro-3'-hydroxyspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one (PubChem CID 66938367) has the molecular formula C28H32ClF2N3O4 and a molecular weight of 548.03 g/mol. Its IUPAC name is 1-[4-[2-(6-chloro-3'-hydroxyspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-(6-chloro-3'-hydroxyspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one
• PubChem CID: 66938367
• Molecular Formula: C28H32ClF2N3O4
• Molecular Weight: 548.03 g/mol
• Exact Mass: 547.20
• IUPAC Name: 1-[4-[2-(6-chloro-3'-hydroxyspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one
• SMILES: O=C(C=Cc1cc(F)cc(F)c1)N1CCC(O)(C(O)CN2CCC3(CNc4cc(Cl)ccc43)C(O)C2)CC1
• InChI: InChI=1S/C28H32ClF2N3O4/c29-19-2-3-22-23(13-19)32-17-27(22)5-8-33(15-24(27)35)16-25(36)28(38)6-9-34(10-7-28)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
• InChIKey: BWPVPKSVMDLDOS-UHFFFAOYSA-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 1-[4-[2-(6-chloro-3'-hydroxyspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one?

The IUPAC name of 1-[4-[2-(6-chloro-3'-hydroxyspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one (CID 66938367) is 1-[4-[2-(6-chloro-3'-hydroxyspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-(6-chloro-3'-hydroxyspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-(6-chloro-3'-hydroxyspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one is O=C(C=Cc1cc(F)cc(F)c1)N1CCC(O)(C(O)CN2CCC3(CNc4cc(Cl)ccc43)C(O)C2)CC1.

What is the InChIKey of 1-[4-[2-(6-chloro-3'-hydroxyspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one?

The InChIKey is BWPVPKSVMDLDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF2N3O4/c29-19-2-3-22-23(13-19)32-17-27(22)5-8-33(15-24(27)35)16-25(36)28(38)6-9-34(10-7-28)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.

What are the key properties of 1-[4-[2-(6-chloro-3'-hydroxyspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one?

1-[4-[2-(6-chloro-3'-hydroxyspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-4-hydroxypiperidin-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 1-[4-[2-(6-chloro-3'-hydroxyspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 66938367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).