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

C29H30FN3O2 — CID 134231829

IUPAC3-fluoro-1-[1-[(1S,2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-[2-(methylamino)prop-2-enyl]indol-2-one
SMILESC=C(CC1(F)C(=O)N(C2CCN([C@H]3c4cccc5cccc(c45)[C@@H]3O)CC2)c2ccccc21)NC
InChIInChI=1S/C29H30FN3O2/c1-18(31-2)17-29(30)23-11-3-4-12-24(23)33(28(29)35)20-13-15-32(16-14-20)26-21-9-5-7-19-8-6-10-22(25(19)21)27(26)34/h3-12,20,26-27,31,34H,1,13-17H2,2H3/t26-,27-,29?/m0/s1
InChIKeySJYSDIVCQPLJDM-DARYULOESA-N
MW471.58 g/mol
LogP4.73
Rot. Bonds5

About 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

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 (PubChem CID 134231829) has the molecular formula C29H30FN3O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-fluoro-1-[1-[(1S,2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-[2-(methylamino)prop-2-enyl]indol-2-one
PubChem CID134231829
Molecular FormulaC29H30FN3O2
Molecular Weight471.58 g/mol
Exact Mass471.23
IUPAC Name3-fluoro-1-[1-[(1S,2S)-2-hydroxy-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-3-[2-(methylamino)prop-2-enyl]indol-2-one
SMILESC=C(CC1(F)C(=O)N(C2CCN([C@H]3c4cccc5cccc(c45)[C@@H]3O)CC2)c2ccccc21)NC
InChIInChI=1S/C29H30FN3O2/c1-18(31-2)17-29(30)23-11-3-4-12-24(23)33(28(29)35)20-13-15-32(16-14-20)26-21-9-5-7-19-8-6-10-22(25(19)21)27(26)34/h3-12,20,26-27,31,34H,1,13-17H2,2H3/t26-,27-,29?/m0/s1
InChIKeySJYSDIVCQPLJDM-DARYULOESA-N
XLogP4.73
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

6-[1-Hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-1-methylbenzo[cd]indol-2-one;hydrochloride
CID 44522421
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CC1(F)C(=O)N(C2CCN([C@H]3c4cccc5cccc(c45)[C@@H]3O)CC2)c2ccccc21)NC.
What is the InChIKey of 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?
The InChIKey is SJYSDIVCQPLJDM-DARYULOESA-N. The full InChI is InChI=1S/C29H30FN3O2/c1-18(31-2)17-29(30)23-11-3-4-12-24(23)33(28(29)35)20-13-15-32(16-14-20)26-21-9-5-7-19-8-6-10-22(25(19)21)27(26)34/h3-12,20,26-27,31,34H,1,13-17H2,2H3/t26-,27-,29?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 471.58 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134231829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).