1-[1-[2-(3-fluoro-5-methylphenyl)ethyl]-2,3-dihydroindol-4-yl]-4-hydroxybutan-1-one

C21H24FNO2 — CID 164991560

IUPAC1-[1-[2-(3-fluoro-5-methylphenyl)ethyl]-2,3-dihydroindol-4-yl]-4-hydroxybutan-1-one
SMILESCc1cc(F)cc(CCN2CCc3c(C(=O)CCCO)cccc32)c1
InChIInChI=1S/C21H24FNO2/c1-15-12-16(14-17(22)13-15)7-9-23-10-8-18-19(4-2-5-20(18)23)21(25)6-3-11-24/h2,4-5,12-14,24H,3,6-11H2,1H3
InChIKeyQKJABPUPUAVFSQ-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.69
Rot. Bonds7

About 1-[1-[2-(3-fluoro-5-methylphenyl)ethyl]-2,3-dihydroindol-4-yl]-4-hydroxybutan-1-one

1-[1-[2-(3-fluoro-5-methylphenyl)ethyl]-2,3-dihydroindol-4-yl]-4-hydroxybutan-1-one (PubChem CID 164991560) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-[1-[2-(3-fluoro-5-methylphenyl)ethyl]-2,3-dihydroindol-4-yl]-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-[1-[2-(3-fluoro-5-methylphenyl)ethyl]-2,3-dihydroindol-4-yl]-4-hydroxybutan-1-one
PubChem CID164991560
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Name1-[1-[2-(3-fluoro-5-methylphenyl)ethyl]-2,3-dihydroindol-4-yl]-4-hydroxybutan-1-one
SMILESCc1cc(F)cc(CCN2CCc3c(C(=O)CCCO)cccc32)c1
InChIInChI=1S/C21H24FNO2/c1-15-12-16(14-17(22)13-15)7-9-23-10-8-18-19(4-2-5-20(18)23)21(25)6-3-11-24/h2,4-5,12-14,24H,3,6-11H2,1H3
InChIKeyQKJABPUPUAVFSQ-UHFFFAOYSA-N
XLogP3.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3-fluoro-5-methylphenyl)ethyl]-2,3-dihydroindol-4-yl]-4-hydroxybutan-1-one?
The IUPAC name of 1-[1-[2-(3-fluoro-5-methylphenyl)ethyl]-2,3-dihydroindol-4-yl]-4-hydroxybutan-1-one (CID 164991560) is 1-[1-[2-(3-fluoro-5-methylphenyl)ethyl]-2,3-dihydroindol-4-yl]-4-hydroxybutan-1-one.
What is the SMILES notation for 1-[1-[2-(3-fluoro-5-methylphenyl)ethyl]-2,3-dihydroindol-4-yl]-4-hydroxybutan-1-one?
The canonical SMILES for 1-[1-[2-(3-fluoro-5-methylphenyl)ethyl]-2,3-dihydroindol-4-yl]-4-hydroxybutan-1-one is Cc1cc(F)cc(CCN2CCc3c(C(=O)CCCO)cccc32)c1.
What is the InChIKey of 1-[1-[2-(3-fluoro-5-methylphenyl)ethyl]-2,3-dihydroindol-4-yl]-4-hydroxybutan-1-one?
The InChIKey is QKJABPUPUAVFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-15-12-16(14-17(22)13-15)7-9-23-10-8-18-19(4-2-5-20(18)23)21(25)6-3-11-24/h2,4-5,12-14,24H,3,6-11H2,1H3.
What are the key properties of 1-[1-[2-(3-fluoro-5-methylphenyl)ethyl]-2,3-dihydroindol-4-yl]-4-hydroxybutan-1-one?
1-[1-[2-(3-fluoro-5-methylphenyl)ethyl]-2,3-dihydroindol-4-yl]-4-hydroxybutan-1-one has a molecular weight of 341.43 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3-fluoro-5-methylphenyl)ethyl]-2,3-dihydroindol-4-yl]-4-hydroxybutan-1-one is sourced from PubChem (CID 164991560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).