azetidin-1-yl-(4-ethyl-7-fluoro-1H-indol-2-yl)methanone;3-(1,5-dihydropyrazol-2-yl)-1-piperidin-1-ylpropan-1-one

C25H34FN5O2 — CID 176932341

IUPACazetidin-1-yl-(4-ethyl-7-fluoro-1H-indol-2-yl)methanone;3-(1,5-dihydropyrazol-2-yl)-1-piperidin-1-ylpropan-1-one
SMILESCCc1ccc(F)c2[nH]c(C(=O)N3CCC3)cc12.O=C(CCN1C=CCN1)N1CCCCC1
InChIInChI=1S/C14H15FN2O.C11H19N3O/c1-2-9-4-5-11(15)13-10(9)8-12(16-13)14(18)17-6-3-7-17;15-11(13-7-2-1-3-8-13)5-10-14-9-4-6-12-14/h4-5,8,16H,2-3,6-7H2,1H3;4,9,12H,1-3,5-8,10H2
InChIKeyYOTRIUFZAODBDZ-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.44
Rot. Bonds5

About azetidin-1-yl-(4-ethyl-7-fluoro-1H-indol-2-yl)methanone;3-(1,5-dihydropyrazol-2-yl)-1-piperidin-1-ylpropan-1-one

azetidin-1-yl-(4-ethyl-7-fluoro-1H-indol-2-yl)methanone;3-(1,5-dihydropyrazol-2-yl)-1-piperidin-1-ylpropan-1-one (PubChem CID 176932341) has the molecular formula C25H34FN5O2 and a molecular weight of 455.58 g/mol. Its IUPAC name is azetidin-1-yl-(4-ethyl-7-fluoro-1H-indol-2-yl)methanone;3-(1,5-dihydropyrazol-2-yl)-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Nameazetidin-1-yl-(4-ethyl-7-fluoro-1H-indol-2-yl)methanone;3-(1,5-dihydropyrazol-2-yl)-1-piperidin-1-ylpropan-1-one
PubChem CID176932341
Molecular FormulaC25H34FN5O2
Molecular Weight455.58 g/mol
Exact Mass455.27
IUPAC Nameazetidin-1-yl-(4-ethyl-7-fluoro-1H-indol-2-yl)methanone;3-(1,5-dihydropyrazol-2-yl)-1-piperidin-1-ylpropan-1-one
SMILESCCc1ccc(F)c2[nH]c(C(=O)N3CCC3)cc12.O=C(CCN1C=CCN1)N1CCCCC1
InChIInChI=1S/C14H15FN2O.C11H19N3O/c1-2-9-4-5-11(15)13-10(9)8-12(16-13)14(18)17-6-3-7-17;15-11(13-7-2-1-3-8-13)5-10-14-9-4-6-12-14/h4-5,8,16H,2-3,6-7H2,1H3;4,9,12H,1-3,5-8,10H2
InChIKeyYOTRIUFZAODBDZ-UHFFFAOYSA-N
XLogP3.44
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[2-(azetidine-1-carbonyl)-4-ethyl-7-fluoro-1H-indol-6-yl]piperidin-1-yl]-3-(1,5-dihydropyrazol-2-yl)propan-1-one
CID 176932415
4-ethyl-7-fluoro-1H-indole-2-carboxylic acid
CID 132842983
4-chloro-7-fluoro-1H-indole-2-carboxylic acid;1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one
CID 177170280
(7-fluoro-4-methoxy-1H-indol-2-yl)-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone
CID 139007473
1-[(3S)-3-[7-fluoro-2-(piperidine-1-carbonyl)-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 176931731
1-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-5-piperidin-1-ylpentane-1,5-dione
CID 29140624
(6-ethyl-7-fluoro-1H-indol-2-yl)-morpholin-4-ylmethanone
CID 176934668
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
(4,7-difluoro-1H-indol-2-yl)-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone
CID 166320882
1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110797204
(7-fluoro-6-propan-2-yl-1H-indol-2-yl)-pyrrolidin-1-ylmethanone
CID 176934102
[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-(7-fluoro-4-methyl-1H-indol-2-yl)methanone
CID 166251917

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-(4-ethyl-7-fluoro-1H-indol-2-yl)methanone;3-(1,5-dihydropyrazol-2-yl)-1-piperidin-1-ylpropan-1-one?
The IUPAC name of azetidin-1-yl-(4-ethyl-7-fluoro-1H-indol-2-yl)methanone;3-(1,5-dihydropyrazol-2-yl)-1-piperidin-1-ylpropan-1-one (CID 176932341) is azetidin-1-yl-(4-ethyl-7-fluoro-1H-indol-2-yl)methanone;3-(1,5-dihydropyrazol-2-yl)-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for azetidin-1-yl-(4-ethyl-7-fluoro-1H-indol-2-yl)methanone;3-(1,5-dihydropyrazol-2-yl)-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for azetidin-1-yl-(4-ethyl-7-fluoro-1H-indol-2-yl)methanone;3-(1,5-dihydropyrazol-2-yl)-1-piperidin-1-ylpropan-1-one is CCc1ccc(F)c2[nH]c(C(=O)N3CCC3)cc12.O=C(CCN1C=CCN1)N1CCCCC1.
What is the InChIKey of azetidin-1-yl-(4-ethyl-7-fluoro-1H-indol-2-yl)methanone;3-(1,5-dihydropyrazol-2-yl)-1-piperidin-1-ylpropan-1-one?
The InChIKey is YOTRIUFZAODBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O.C11H19N3O/c1-2-9-4-5-11(15)13-10(9)8-12(16-13)14(18)17-6-3-7-17;15-11(13-7-2-1-3-8-13)5-10-14-9-4-6-12-14/h4-5,8,16H,2-3,6-7H2,1H3;4,9,12H,1-3,5-8,10H2.
What are the key properties of azetidin-1-yl-(4-ethyl-7-fluoro-1H-indol-2-yl)methanone;3-(1,5-dihydropyrazol-2-yl)-1-piperidin-1-ylpropan-1-one?
azetidin-1-yl-(4-ethyl-7-fluoro-1H-indol-2-yl)methanone;3-(1,5-dihydropyrazol-2-yl)-1-piperidin-1-ylpropan-1-one has a molecular weight of 455.58 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-(4-ethyl-7-fluoro-1H-indol-2-yl)methanone;3-(1,5-dihydropyrazol-2-yl)-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 176932341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).