2-[(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide

C28H28FN3O3 — CID 90270790

IUPAC2-[(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@]1(F)C(=O)N(C2CCN(C3c4cccc5cccc(c45)[C@@H]3O)CC2)c2ccccc21
InChIInChI=1S/C28H28FN3O3/c1-30-23(33)16-28(29)21-10-2-3-11-22(21)32(27(28)35)18-12-14-31(15-13-18)25-19-8-4-6-17-7-5-9-20(24(17)19)26(25)34/h2-11,18,25-26,34H,12-16H2,1H3,(H,30,33)/t25?,26-,28-/m0/s1
InChIKeyDVDPBRZGNUYSHQ-KKGVWULHSA-N
MW473.55 g/mol
LogP3.74
Rot. Bonds4

About 2-[(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide

2-[(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide (PubChem CID 90270790) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide
PubChem CID90270790
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name2-[(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@]1(F)C(=O)N(C2CCN(C3c4cccc5cccc(c45)[C@@H]3O)CC2)c2ccccc21
InChIInChI=1S/C28H28FN3O3/c1-30-23(33)16-28(29)21-10-2-3-11-22(21)32(27(28)35)18-12-14-31(15-13-18)25-19-8-4-6-17-7-5-9-20(24(17)19)26(25)34/h2-11,18,25-26,34H,12-16H2,1H3,(H,30,33)/t25?,26-,28-/m0/s1
InChIKeyDVDPBRZGNUYSHQ-KKGVWULHSA-N
XLogP3.74
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.74
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-(2,3-dihydroxypropyl)-3-fluoroindol-2-one
CID 86305144
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-[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
(3R)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-(2-oxobutyl)indol-2-one
CID 134231848
(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-(2-oxobutyl)indol-2-one
CID 134231849
1-[(3S)-3-fluoro-1-[1-[(2R)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2H-indol-3-yl]butan-2-one
CID 134231850

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide?
The IUPAC name of 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) is 2-[(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide is CNC(=O)C[C@@]1(F)C(=O)N(C2CCN(C3c4cccc5cccc(c45)[C@@H]3O)CC2)c2ccccc21.
What is the InChIKey of 2-[(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide?
The InChIKey is DVDPBRZGNUYSHQ-KKGVWULHSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-30-23(33)16-28(29)21-10-2-3-11-22(21)32(27(28)35)18-12-14-31(15-13-18)25-19-8-4-6-17-7-5-9-20(24(17)19)26(25)34/h2-11,18,25-26,34H,12-16H2,1H3,(H,30,33)/t25?,26-,28-/m0/s1.
What are the key properties of 2-[(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide?
2-[(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide has a molecular weight of 473.55 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide is sourced from PubChem (CID 90270790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).