5-[chloro(oxan-3-yl)methyl]-1-methyl-3H-indol-2-one

C15H18ClNO2 — CID 63014917

IUPAC5-[chloro(oxan-3-yl)methyl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(Cl)C3CCCOC3)ccc21
InChIInChI=1S/C15H18ClNO2/c1-17-13-5-4-10(7-12(13)8-14(17)18)15(16)11-3-2-6-19-9-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3
InChIKeyJSZIXUDPMWIAMR-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.91
Rot. Bonds2

About 5-[chloro(oxan-3-yl)methyl]-1-methyl-3H-indol-2-one

5-[chloro(oxan-3-yl)methyl]-1-methyl-3H-indol-2-one (PubChem CID 63014917) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is 5-[chloro(oxan-3-yl)methyl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[chloro(oxan-3-yl)methyl]-1-methyl-3H-indol-2-one
PubChem CID63014917
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name5-[chloro(oxan-3-yl)methyl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(Cl)C3CCCOC3)ccc21
InChIInChI=1S/C15H18ClNO2/c1-17-13-5-4-10(7-12(13)8-14(17)18)15(16)11-3-2-6-19-9-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3
InChIKeyJSZIXUDPMWIAMR-UHFFFAOYSA-N
XLogP2.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[chloro(oxan-3-yl)methyl]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[chloro(oxan-3-yl)methyl]-1-methyl-3H-indol-2-one (CID 63014917) is 5-[chloro(oxan-3-yl)methyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[chloro(oxan-3-yl)methyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[chloro(oxan-3-yl)methyl]-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(C(Cl)C3CCCOC3)ccc21.
What is the InChIKey of 5-[chloro(oxan-3-yl)methyl]-1-methyl-3H-indol-2-one?
The InChIKey is JSZIXUDPMWIAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-17-13-5-4-10(7-12(13)8-14(17)18)15(16)11-3-2-6-19-9-11/h4-5,7,11,15H,2-3,6,8-9H2,1H3.
What are the key properties of 5-[chloro(oxan-3-yl)methyl]-1-methyl-3H-indol-2-one?
5-[chloro(oxan-3-yl)methyl]-1-methyl-3H-indol-2-one has a molecular weight of 279.77 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(oxan-3-yl)methyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 63014917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).