1-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-5-fluoro-3H-indol-2-one

C28H29FN2O2 — CID 14624165

IUPAC1-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-5-fluoro-3H-indol-2-one
SMILESO=C1Cc2cc(F)ccc2N1CCN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H29FN2O2/c29-24-11-12-26-23(19-24)20-27(32)31(26)18-17-30-15-13-25(14-16-30)33-28(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,19,25,28H,13-18,20H2
InChIKeyYITFHKRVNHBUMH-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.99
Rot. Bonds7

About 1-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-5-fluoro-3H-indol-2-one

1-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-5-fluoro-3H-indol-2-one (PubChem CID 14624165) has the molecular formula C28H29FN2O2 and a molecular weight of 444.55 g/mol. Its IUPAC name is 1-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-5-fluoro-3H-indol-2-one.

Molecular Properties

Compound Name1-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-5-fluoro-3H-indol-2-one
PubChem CID14624165
Molecular FormulaC28H29FN2O2
Molecular Weight444.55 g/mol
Exact Mass444.22
IUPAC Name1-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-5-fluoro-3H-indol-2-one
SMILESO=C1Cc2cc(F)ccc2N1CCN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H29FN2O2/c29-24-11-12-26-23(19-24)20-27(32)31(26)18-17-30-15-13-25(14-16-30)33-28(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,19,25,28H,13-18,20H2
InChIKeyYITFHKRVNHBUMH-UHFFFAOYSA-N
XLogP4.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-cyclohexyl-1-(morpholin-4-yl)-1-oxopropan-2-yl N-[(2R)-1-(benzyloxy)-3-(5-fluoro-2,3-dihydro-1H-indol-1-yl)propan-2-yl]carbamate
CID 11421700
1-(4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)-3,4-dihydroquinolin-2-one
CID 155527298
1'-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 3238567
1'-[(2-Fluorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 4609329
(3S,4'R,6'R)-1-benzyl-4'-(benzylamino)-6'-propylspiro[indole-3,2'-oxane]-2-one
CID 134153425
1'-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}spiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 1153619
4-[3-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butyl]-2-oxo-1H-indol-3-yl]butanamide
CID 9831446
3-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butyl]-3-propyl-1H-indol-2-one
CID 9874274
3-[2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]ethyl]-3-(2-methylpropyl)-1H-indol-2-one
CID 9895518
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-methoxy-3H-isoindol-1-one
CID 14476392
2H-Indol-2-one, 1,3-dihydro-3-methyl-3-(3-(4-morpholinyl)propoxy)-1-(phenylmethyl)-, hydrochloride (1:1)
CID 37430
2H-Indol-2-one, 1,3-dihydro-1-(2-(dimethylamino)ethyl)-3-methoxy-3-phenyl-, hydrochloride, hydrate (2:2:1)
CID 3039282

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-5-fluoro-3H-indol-2-one?
The IUPAC name of 1-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-5-fluoro-3H-indol-2-one (CID 14624165) is 1-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-5-fluoro-3H-indol-2-one.
What is the SMILES notation for 1-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-5-fluoro-3H-indol-2-one?
The canonical SMILES for 1-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-5-fluoro-3H-indol-2-one is O=C1Cc2cc(F)ccc2N1CCN1CCC(OC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-5-fluoro-3H-indol-2-one?
The InChIKey is YITFHKRVNHBUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O2/c29-24-11-12-26-23(19-24)20-27(32)31(26)18-17-30-15-13-25(14-16-30)33-28(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,19,25,28H,13-18,20H2.
What are the key properties of 1-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-5-fluoro-3H-indol-2-one?
1-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-5-fluoro-3H-indol-2-one has a molecular weight of 444.55 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-5-fluoro-3H-indol-2-one is sourced from PubChem (CID 14624165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).