7-chloro-4-[[1-[2,6-difluoro-4-(iodomethyl)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-1,3-dihydroindol-2-one

C21H20ClF2IN2O3 — CID 130382399

About 7-chloro-4-[[1-[2,6-difluoro-4-(iodomethyl)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-1,3-dihydroindol-2-one

7-chloro-4-[[1-[2,6-difluoro-4-(iodomethyl)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-1,3-dihydroindol-2-one (PubChem CID 130382399) has the molecular formula C21H20ClF2IN2O3 and a molecular weight of 548.76 g/mol. Its IUPAC name is 7-chloro-4-[[1-[2,6-difluoro-4-(iodomethyl)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 7-chloro-4-[[1-[2,6-difluoro-4-(iodomethyl)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-1,3-dihydroindol-2-one
• PubChem CID: 130382399
• Molecular Formula: C21H20ClF2IN2O3
• Molecular Weight: 548.76 g/mol
• Exact Mass: 548.02
• IUPAC Name: 7-chloro-4-[[1-[2,6-difluoro-4-(iodomethyl)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-1,3-dihydroindol-2-one
• SMILES: O=C1Cc2c(OCC3(O)CCN(c4c(F)cc(CI)cc4F)CC3)ccc(Cl)c2N1
• InChI: InChI=1S/C21H20ClF2IN2O3/c22-14-1-2-17(13-9-18(28)26-19(13)14)30-11-21(29)3-5-27(6-4-21)20-15(23)7-12(10-25)8-16(20)24/h1-2,7-8,29H,3-6,9-11H2,(H,26,28)
• InChIKey: DQKMYQXPNGSJOW-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.76
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[[1-[2,6-difluoro-4-(iodomethyl)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-1,3-dihydroindol-2-one?

The IUPAC name of 7-chloro-4-[[1-[2,6-difluoro-4-(iodomethyl)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-1,3-dihydroindol-2-one (CID 130382399) is 7-chloro-4-[[1-[2,6-difluoro-4-(iodomethyl)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-1,3-dihydroindol-2-one.

What is the SMILES notation for 7-chloro-4-[[1-[2,6-difluoro-4-(iodomethyl)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-1,3-dihydroindol-2-one?

The canonical SMILES for 7-chloro-4-[[1-[2,6-difluoro-4-(iodomethyl)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-1,3-dihydroindol-2-one is O=C1Cc2c(OCC3(O)CCN(c4c(F)cc(CI)cc4F)CC3)ccc(Cl)c2N1.

What is the InChIKey of 7-chloro-4-[[1-[2,6-difluoro-4-(iodomethyl)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-1,3-dihydroindol-2-one?

The InChIKey is DQKMYQXPNGSJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2IN2O3/c22-14-1-2-17(13-9-18(28)26-19(13)14)30-11-21(29)3-5-27(6-4-21)20-15(23)7-12(10-25)8-16(20)24/h1-2,7-8,29H,3-6,9-11H2,(H,26,28).

What are the key properties of 7-chloro-4-[[1-[2,6-difluoro-4-(iodomethyl)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-1,3-dihydroindol-2-one?

7-chloro-4-[[1-[2,6-difluoro-4-(iodomethyl)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-1,3-dihydroindol-2-one has a molecular weight of 548.76 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4-[[1-[2,6-difluoro-4-(iodomethyl)phenyl]-4-hydroxypiperidin-4-yl]methoxy]-1,3-dihydroindol-2-one is sourced from PubChem (CID 130382399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).