5'-chloro-1'-(3-phenoxypropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one

C20H20ClNO4 — CID 4912925

IUPAC5'-chloro-1'-(3-phenoxypropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CCCOc2ccccc2)c2ccc(Cl)cc2C12OCCCO2
InChIInChI=1S/C20H20ClNO4/c21-15-8-9-18-17(14-15)20(25-12-5-13-26-20)19(23)22(18)10-4-11-24-16-6-2-1-3-7-16/h1-3,6-9,14H,4-5,10-13H2
InChIKeyVMRUFKNMIDMQEZ-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.75
Rot. Bonds5

About 5'-chloro-1'-(3-phenoxypropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one

5'-chloro-1'-(3-phenoxypropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 4912925) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is 5'-chloro-1'-(3-phenoxypropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-chloro-1'-(3-phenoxypropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID4912925
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name5'-chloro-1'-(3-phenoxypropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CCCOc2ccccc2)c2ccc(Cl)cc2C12OCCCO2
InChIInChI=1S/C20H20ClNO4/c21-15-8-9-18-17(14-15)20(25-12-5-13-26-20)19(23)22(18)10-4-11-24-16-6-2-1-3-7-16/h1-3,6-9,14H,4-5,10-13H2
InChIKeyVMRUFKNMIDMQEZ-UHFFFAOYSA-N
XLogP3.75
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5'-chloro-1'-(3-phenoxypropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 5'-chloro-1'-(3-phenoxypropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 4912925) is 5'-chloro-1'-(3-phenoxypropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-chloro-1'-(3-phenoxypropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 5'-chloro-1'-(3-phenoxypropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one is O=C1N(CCCOc2ccccc2)c2ccc(Cl)cc2C12OCCCO2.
What is the InChIKey of 5'-chloro-1'-(3-phenoxypropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is VMRUFKNMIDMQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c21-15-8-9-18-17(14-15)20(25-12-5-13-26-20)19(23)22(18)10-4-11-24-16-6-2-1-3-7-16/h1-3,6-9,14H,4-5,10-13H2.
What are the key properties of 5'-chloro-1'-(3-phenoxypropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
5'-chloro-1'-(3-phenoxypropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 373.84 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-chloro-1'-(3-phenoxypropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 4912925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).