2-[3-fluoro-4-[(3-methyl-2-pyridinyl)oxy]phenyl]-1-[6-(2-hydroxy-2-methylpropoxy)-2,3-dihydroindol-1-yl]ethanone

C26H27FN2O4 — CID 137419536

IUPAC2-[3-fluoro-4-[(3-methyl-2-pyridinyl)oxy]phenyl]-1-[6-(2-hydroxy-2-methylpropoxy)-2,3-dihydroindol-1-yl]ethanone
SMILESCc1cccnc1Oc1ccc(CC(=O)N2CCc3ccc(OCC(C)(C)O)cc32)cc1F
InChIInChI=1S/C26H27FN2O4/c1-17-5-4-11-28-25(17)33-23-9-6-18(13-21(23)27)14-24(30)29-12-10-19-7-8-20(15-22(19)29)32-16-26(2,3)31/h4-9,11,13,15,31H,10,12,14,16H2,1-3H3
InChIKeyCSUJKARLMQONNH-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.60
Rot. Bonds7

About 2-[3-fluoro-4-[(3-methyl-2-pyridinyl)oxy]phenyl]-1-[6-(2-hydroxy-2-methylpropoxy)-2,3-dihydroindol-1-yl]ethanone

2-[3-fluoro-4-[(3-methyl-2-pyridinyl)oxy]phenyl]-1-[6-(2-hydroxy-2-methylpropoxy)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 137419536) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-[3-fluoro-4-[(3-methyl-2-pyridinyl)oxy]phenyl]-1-[6-(2-hydroxy-2-methylpropoxy)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-fluoro-4-[(3-methyl-2-pyridinyl)oxy]phenyl]-1-[6-(2-hydroxy-2-methylpropoxy)-2,3-dihydroindol-1-yl]ethanone
PubChem CID137419536
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Name2-[3-fluoro-4-[(3-methyl-2-pyridinyl)oxy]phenyl]-1-[6-(2-hydroxy-2-methylpropoxy)-2,3-dihydroindol-1-yl]ethanone
SMILESCc1cccnc1Oc1ccc(CC(=O)N2CCc3ccc(OCC(C)(C)O)cc32)cc1F
InChIInChI=1S/C26H27FN2O4/c1-17-5-4-11-28-25(17)33-23-9-6-18(13-21(23)27)14-24(30)29-12-10-19-7-8-20(15-22(19)29)32-16-26(2,3)31/h4-9,11,13,15,31H,10,12,14,16H2,1-3H3
InChIKeyCSUJKARLMQONNH-UHFFFAOYSA-N
XLogP4.60
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[(3-methyl-2-pyridinyl)oxy]phenyl]-1-[6-(2-hydroxy-2-methylpropoxy)-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-[3-fluoro-4-[(3-methyl-2-pyridinyl)oxy]phenyl]-1-[6-(2-hydroxy-2-methylpropoxy)-2,3-dihydroindol-1-yl]ethanone (CID 137419536) is 2-[3-fluoro-4-[(3-methyl-2-pyridinyl)oxy]phenyl]-1-[6-(2-hydroxy-2-methylpropoxy)-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-[3-fluoro-4-[(3-methyl-2-pyridinyl)oxy]phenyl]-1-[6-(2-hydroxy-2-methylpropoxy)-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-[3-fluoro-4-[(3-methyl-2-pyridinyl)oxy]phenyl]-1-[6-(2-hydroxy-2-methylpropoxy)-2,3-dihydroindol-1-yl]ethanone is Cc1cccnc1Oc1ccc(CC(=O)N2CCc3ccc(OCC(C)(C)O)cc32)cc1F.
What is the InChIKey of 2-[3-fluoro-4-[(3-methyl-2-pyridinyl)oxy]phenyl]-1-[6-(2-hydroxy-2-methylpropoxy)-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is CSUJKARLMQONNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-17-5-4-11-28-25(17)33-23-9-6-18(13-21(23)27)14-24(30)29-12-10-19-7-8-20(15-22(19)29)32-16-26(2,3)31/h4-9,11,13,15,31H,10,12,14,16H2,1-3H3.
What are the key properties of 2-[3-fluoro-4-[(3-methyl-2-pyridinyl)oxy]phenyl]-1-[6-(2-hydroxy-2-methylpropoxy)-2,3-dihydroindol-1-yl]ethanone?
2-[3-fluoro-4-[(3-methyl-2-pyridinyl)oxy]phenyl]-1-[6-(2-hydroxy-2-methylpropoxy)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 450.51 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[(3-methyl-2-pyridinyl)oxy]phenyl]-1-[6-(2-hydroxy-2-methylpropoxy)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 137419536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).