(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-(2-oxobutyl)indol-2-one

C29H29FN2O3 — CID 134231849

IUPAC(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-(2-oxobutyl)indol-2-one
SMILESCCC(=O)C[C@@]1(F)C(=O)N(C2CCN(C3c4cccc5cccc(c45)[C@@H]3O)CC2)c2ccccc21
InChIInChI=1S/C29H29FN2O3/c1-2-20(33)17-29(30)23-11-3-4-12-24(23)32(28(29)35)19-13-15-31(16-14-19)26-21-9-5-7-18-8-6-10-22(25(18)21)27(26)34/h3-12,19,26-27,34H,2,13-17H2,1H3/t26?,27-,29-/m0/s1
InChIKeyQBMKQHZZPVBJJS-NAUKPKSFSA-N
MW472.56 g/mol
LogP4.97
Rot. Bonds5

About (3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-(2-oxobutyl)indol-2-one

(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-(2-oxobutyl)indol-2-one (PubChem CID 134231849) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is (3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-(2-oxobutyl)indol-2-one.

Molecular Properties

Compound Name(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-(2-oxobutyl)indol-2-one
PubChem CID134231849
Molecular FormulaC29H29FN2O3
Molecular Weight472.56 g/mol
Exact Mass472.22
IUPAC Name(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-(2-oxobutyl)indol-2-one
SMILESCCC(=O)C[C@@]1(F)C(=O)N(C2CCN(C3c4cccc5cccc(c45)[C@@H]3O)CC2)c2ccccc21
InChIInChI=1S/C29H29FN2O3/c1-2-20(33)17-29(30)23-11-3-4-12-24(23)32(28(29)35)19-13-15-31(16-14-19)26-21-9-5-7-18-8-6-10-22(25(18)21)27(26)34/h3-12,19,26-27,34H,2,13-17H2,1H3/t26?,27-,29-/m0/s1
InChIKeyQBMKQHZZPVBJJS-NAUKPKSFSA-N
XLogP4.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-(2-oxobutyl)indol-2-one with MolForge

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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-[(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxoindol-3-yl]-N-methylacetamide
CID 90270790
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
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 (3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-(2-oxobutyl)indol-2-one?
The IUPAC name of (3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-(2-oxobutyl)indol-2-one (CID 134231849) is (3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-(2-oxobutyl)indol-2-one.
What is the SMILES notation for (3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-(2-oxobutyl)indol-2-one?
The canonical SMILES for (3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-(2-oxobutyl)indol-2-one is CCC(=O)C[C@@]1(F)C(=O)N(C2CCN(C3c4cccc5cccc(c45)[C@@H]3O)CC2)c2ccccc21.
What is the InChIKey of (3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-(2-oxobutyl)indol-2-one?
The InChIKey is QBMKQHZZPVBJJS-NAUKPKSFSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-2-20(33)17-29(30)23-11-3-4-12-24(23)32(28(29)35)19-13-15-31(16-14-19)26-21-9-5-7-18-8-6-10-22(25(18)21)27(26)34/h3-12,19,26-27,34H,2,13-17H2,1H3/t26?,27-,29-/m0/s1.
What are the key properties of (3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-(2-oxobutyl)indol-2-one?
(3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-(2-oxobutyl)indol-2-one has a molecular weight of 472.56 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-fluoro-1-[1-[(2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-(2-oxobutyl)indol-2-one is sourced from PubChem (CID 134231849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).