1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2,3-dihydroxypropyl)-3-fluoroindol-2-one

C28H29FN2O3 — CID 86305144

IUPAC1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2,3-dihydroxypropyl)-3-fluoroindol-2-one
SMILESO=C1N(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc2C1(F)CC(O)CO
InChIInChI=1S/C28H29FN2O3/c29-28(16-21(33)17-32)23-9-1-2-10-24(23)31(27(28)34)20-11-13-30(14-12-20)25-15-19-7-3-5-18-6-4-8-22(25)26(18)19/h1-10,20-21,25,32-33H,11-17H2
InChIKeyXJQWRXXPNDHSAL-UHFFFAOYSA-N
MW460.55 g/mol
LogP3.86
Rot. Bonds5

About 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2,3-dihydroxypropyl)-3-fluoroindol-2-one

1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2,3-dihydroxypropyl)-3-fluoroindol-2-one (PubChem CID 86305144) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2,3-dihydroxypropyl)-3-fluoroindol-2-one.

Molecular Properties

Compound Name1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2,3-dihydroxypropyl)-3-fluoroindol-2-one
PubChem CID86305144
Molecular FormulaC28H29FN2O3
Molecular Weight460.55 g/mol
Exact Mass460.22
IUPAC Name1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2,3-dihydroxypropyl)-3-fluoroindol-2-one
SMILESO=C1N(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc2C1(F)CC(O)CO
InChIInChI=1S/C28H29FN2O3/c29-28(16-21(33)17-32)23-9-1-2-10-24(23)31(27(28)34)20-11-13-30(14-12-20)25-15-19-7-3-5-18-6-4-8-22(25)26(18)19/h1-10,20-21,25,32-33H,11-17H2
InChIKeyXJQWRXXPNDHSAL-UHFFFAOYSA-N
XLogP3.86
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1,2-Dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-oxopropyl)indol-2-one
CID 90270626
2-[(3R)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide
CID 90270671
2-[3-fluoro-1-[1-[(1S,2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide
CID 90270689
2-[(3S)-3-fluoro-1-[1-[(2R)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide
CID 90270692
2-[(3R)-3-fluoro-1-[1-[(2R)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide
CID 90270694
2-[(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide
CID 90270790
1-[1-(1,2-Dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-prop-2-enylindol-2-one
CID 90270867
N-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-2-fluoro-4,5-dihydroxy-N-phenylpentanamide
CID 123230994
2-[3-fluoro-1-[1-(2-hydroxy-1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide
CID 123846945
3-fluoro-1-[1-[(1S,2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-[2-(methylamino)prop-2-enyl]indol-2-one
CID 134231829
(3R)-3-fluoro-1-[1-[(2R)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-(2-oxobutyl)indol-2-one
CID 134231830
1-[1-(1,2-Dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-fluoro-3-(2-hydroxybutyl)indol-2-one
CID 134231842

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2,3-dihydroxypropyl)-3-fluoroindol-2-one?
The IUPAC name of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2,3-dihydroxypropyl)-3-fluoroindol-2-one (CID 86305144) is 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2,3-dihydroxypropyl)-3-fluoroindol-2-one.
What is the SMILES notation for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2,3-dihydroxypropyl)-3-fluoroindol-2-one?
The canonical SMILES for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2,3-dihydroxypropyl)-3-fluoroindol-2-one is O=C1N(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc2C1(F)CC(O)CO.
What is the InChIKey of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2,3-dihydroxypropyl)-3-fluoroindol-2-one?
The InChIKey is XJQWRXXPNDHSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3/c29-28(16-21(33)17-32)23-9-1-2-10-24(23)31(27(28)34)20-11-13-30(14-12-20)25-15-19-7-3-5-18-6-4-8-22(25)26(18)19/h1-10,20-21,25,32-33H,11-17H2.
What are the key properties of 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2,3-dihydroxypropyl)-3-fluoroindol-2-one?
1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2,3-dihydroxypropyl)-3-fluoroindol-2-one has a molecular weight of 460.55 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-3-(2,3-dihydroxypropyl)-3-fluoroindol-2-one is sourced from PubChem (CID 86305144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).