3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-[2-(2-hydroxy-2-methylpropyl)-4,6-dimethylpiperidin-1-yl]-3-methylbutan-1-one

C25H37FN2O3 — CID 129115303

IUPAC3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-[2-(2-hydroxy-2-methylpropyl)-4,6-dimethylpiperidin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc2[nH]cc(C(C)(C)CC(=O)N3C(C)CC(C)CC3CC(C)(C)O)c2c1F
InChIInChI=1S/C25H37FN2O3/c1-15-10-16(2)28(17(11-15)12-25(5,6)30)21(29)13-24(3,4)18-14-27-19-8-9-20(31-7)23(26)22(18)19/h8-9,14-17,27,30H,10-13H2,1-7H3
InChIKeyXDEBAQVRMOYTCT-UHFFFAOYSA-N
MW432.58 g/mol
LogP5.16
Rot. Bonds6

About 3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-[2-(2-hydroxy-2-methylpropyl)-4,6-dimethylpiperidin-1-yl]-3-methylbutan-1-one

3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-[2-(2-hydroxy-2-methylpropyl)-4,6-dimethylpiperidin-1-yl]-3-methylbutan-1-one (PubChem CID 129115303) has the molecular formula C25H37FN2O3 and a molecular weight of 432.58 g/mol. Its IUPAC name is 3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-[2-(2-hydroxy-2-methylpropyl)-4,6-dimethylpiperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-[2-(2-hydroxy-2-methylpropyl)-4,6-dimethylpiperidin-1-yl]-3-methylbutan-1-one
PubChem CID129115303
Molecular FormulaC25H37FN2O3
Molecular Weight432.58 g/mol
Exact Mass432.28
IUPAC Name3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-[2-(2-hydroxy-2-methylpropyl)-4,6-dimethylpiperidin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc2[nH]cc(C(C)(C)CC(=O)N3C(C)CC(C)CC3CC(C)(C)O)c2c1F
InChIInChI=1S/C25H37FN2O3/c1-15-10-16(2)28(17(11-15)12-25(5,6)30)21(29)13-24(3,4)18-14-27-19-8-9-20(31-7)23(26)22(18)19/h8-9,14-17,27,30H,10-13H2,1-7H3
InChIKeyXDEBAQVRMOYTCT-UHFFFAOYSA-N
XLogP5.16
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.58
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one
CID 129115223
2-[3-fluoro-3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[6.2.2.04,9]dodecane-7-carbonitrile
CID 129114780
(2,3,4,5,6-pentafluorophenyl) 2-(4-fluoro-5-methoxy-1H-indol-3-yl)acetate
CID 172506108
2-(4-fluoro-5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine
CID 10082834
3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
CID 118082147
4-[3-(4-fluoro-5-methoxy-2H-indazol-3-yl)-3-methylbutanoyl]-4-azatricyclo[4.3.1.13,8]undecane-1-carbonitrile
CID 126591975
3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117393930
3-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[3-(2-hydroxyethyl)-5-methyl-2-azabicyclo[3.3.1]nonan-2-yl]-3-methylbutan-1-one
CID 123633663
2-(4,7-dimethoxy-1H-indol-3-yl)-2-methylpropan-1-amine
CID 82498773
(2S,4S)-N-(3-fluoro-4-methoxyphenyl)-N,2-dimethylpiperidine-4-carboxamide
CID 120637188
methyl 5-fluoro-6-methoxy-4-oxo-1H-quinoline-2-carboxylate
CID 131850530
2-(4-fluorophenyl)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 122255205

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-[2-(2-hydroxy-2-methylpropyl)-4,6-dimethylpiperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-[2-(2-hydroxy-2-methylpropyl)-4,6-dimethylpiperidin-1-yl]-3-methylbutan-1-one (CID 129115303) is 3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-[2-(2-hydroxy-2-methylpropyl)-4,6-dimethylpiperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-[2-(2-hydroxy-2-methylpropyl)-4,6-dimethylpiperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-[2-(2-hydroxy-2-methylpropyl)-4,6-dimethylpiperidin-1-yl]-3-methylbutan-1-one is COc1ccc2[nH]cc(C(C)(C)CC(=O)N3C(C)CC(C)CC3CC(C)(C)O)c2c1F.
What is the InChIKey of 3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-[2-(2-hydroxy-2-methylpropyl)-4,6-dimethylpiperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is XDEBAQVRMOYTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN2O3/c1-15-10-16(2)28(17(11-15)12-25(5,6)30)21(29)13-24(3,4)18-14-27-19-8-9-20(31-7)23(26)22(18)19/h8-9,14-17,27,30H,10-13H2,1-7H3.
What are the key properties of 3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-[2-(2-hydroxy-2-methylpropyl)-4,6-dimethylpiperidin-1-yl]-3-methylbutan-1-one?
3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-[2-(2-hydroxy-2-methylpropyl)-4,6-dimethylpiperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 432.58 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-[2-(2-hydroxy-2-methylpropyl)-4,6-dimethylpiperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 129115303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).