4-[[5-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]-2,6-dimethylmorpholine

C₂₇H₂₆ClF₂N₃O₂ — CID 151961727

About 4-[[5-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]-2,6-dimethylmorpholine

4-[[5-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]-2,6-dimethylmorpholine (PubChem CID 151961727) has the molecular formula C₂₇H₂₆ClF₂N₃O₂ and a molecular weight of 497.97 g/mol. Its IUPAC name is 4-[[5-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]-2,6-dimethylmorpholine.

Molecular Properties

• Compound Name: 4-[[5-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]-2,6-dimethylmorpholine
• PubChem CID: 151961727
• Molecular Formula: C₂₇H₂₆ClF₂N₃O₂
• Molecular Weight: 497.97 g/mol
• Exact Mass: 497.17
• IUPAC Name: 4-[[5-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]-2,6-dimethylmorpholine
• SMILES: CC1CN(Cc2c[nH]c3ccc(-c4cncc(OCc5c(F)ccc(F)c5Cl)c4)cc23)CC(C)O1
• InChI: InChI=1S/C27H26ClF2N3O2/c1-16-12-33(13-17(2)35-16)14-20-10-32-26-6-3-18(8-22(20)26)19-7-21(11-31-9-19)34-15-23-24(29)4-5-25(30)27(23)28/h3-11,16-17,32H,12-15H2,1-2H3
• InChIKey: TYUNCCKIFSMGSX-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 50.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.97
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]-2,6-dimethylmorpholine?

The IUPAC name of 4-[[5-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]-2,6-dimethylmorpholine (CID 151961727) is 4-[[5-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]-2,6-dimethylmorpholine.

What is the SMILES notation for 4-[[5-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]-2,6-dimethylmorpholine?

The canonical SMILES for 4-[[5-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]-2,6-dimethylmorpholine is CC1CN(Cc2c[nH]c3ccc(-c4cncc(OCc5c(F)ccc(F)c5Cl)c4)cc23)CC(C)O1.

What is the InChIKey of 4-[[5-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]-2,6-dimethylmorpholine?

The InChIKey is TYUNCCKIFSMGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N3O2/c1-16-12-33(13-17(2)35-16)14-20-10-32-26-6-3-18(8-22(20)26)19-7-21(11-31-9-19)34-15-23-24(29)4-5-25(30)27(23)28/h3-11,16-17,32H,12-15H2,1-2H3.

What are the key properties of 4-[[5-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]-2,6-dimethylmorpholine?

4-[[5-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]-2,6-dimethylmorpholine has a molecular weight of 497.97 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 151961727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151961727 — identifiers, structure, computed properties (public domain)

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