4-[[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylamino]-hydroxymethyl]piperidine-2,6-dione

C22H20F3N3O3 — CID 166885889

IUPAC4-[[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylamino]-hydroxymethyl]piperidine-2,6-dione
SMILESO=C1CC(C(O)NCCc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)CC(=O)N1
InChIInChI=1S/C22H20F3N3O3/c23-13-3-1-11(2-4-13)20-15(16-9-14(24)10-17(25)21(16)28-20)5-6-26-22(31)12-7-18(29)27-19(30)8-12/h1-4,9-10,12,22,26,28,31H,5-8H2,(H,27,29,30)
InChIKeyROLHPFVSOJFPSU-UHFFFAOYSA-N
MW431.41 g/mol
LogP2.76
Rot. Bonds6

About 4-[[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylamino]-hydroxymethyl]piperidine-2,6-dione

4-[[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylamino]-hydroxymethyl]piperidine-2,6-dione (PubChem CID 166885889) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 4-[[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylamino]-hydroxymethyl]piperidine-2,6-dione.

Molecular Properties

Compound Name4-[[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylamino]-hydroxymethyl]piperidine-2,6-dione
PubChem CID166885889
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name4-[[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylamino]-hydroxymethyl]piperidine-2,6-dione
SMILESO=C1CC(C(O)NCCc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)CC(=O)N1
InChIInChI=1S/C22H20F3N3O3/c23-13-3-1-11(2-4-13)20-15(16-9-14(24)10-17(25)21(16)28-20)5-6-26-22(31)12-7-18(29)27-19(30)8-12/h1-4,9-10,12,22,26,28,31H,5-8H2,(H,27,29,30)
InChIKeyROLHPFVSOJFPSU-UHFFFAOYSA-N
XLogP2.76
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylamino]-hydroxymethyl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]cyclopropanecarboxamide
CID 166585688
(2S)-N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-6-oxopiperidine-2-carboxamide
CID 166586079
N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-hydroxyacetamide
CID 166585643
N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-1-fluorocyclobutane-1-carboxamide
CID 166585625
1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 166586116
1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-[1-(2-hydroxyethyl)cyclopropyl]urea
CID 166585966
N'-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-methylbutanediamide
CID 166586096
1-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylcarbamoyloxymethyl]cyclopropane-1-carboxylic acid
CID 166585668
(2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid
CID 154961832
4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine
CID 154961012
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 175850689
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(3-methyloxolan-3-yl)propanamide
CID 166585788

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylamino]-hydroxymethyl]piperidine-2,6-dione?
The IUPAC name of 4-[[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylamino]-hydroxymethyl]piperidine-2,6-dione (CID 166885889) is 4-[[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylamino]-hydroxymethyl]piperidine-2,6-dione.
What is the SMILES notation for 4-[[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylamino]-hydroxymethyl]piperidine-2,6-dione?
The canonical SMILES for 4-[[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylamino]-hydroxymethyl]piperidine-2,6-dione is O=C1CC(C(O)NCCc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)CC(=O)N1.
What is the InChIKey of 4-[[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylamino]-hydroxymethyl]piperidine-2,6-dione?
The InChIKey is ROLHPFVSOJFPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c23-13-3-1-11(2-4-13)20-15(16-9-14(24)10-17(25)21(16)28-20)5-6-26-22(31)12-7-18(29)27-19(30)8-12/h1-4,9-10,12,22,26,28,31H,5-8H2,(H,27,29,30).
What are the key properties of 4-[[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylamino]-hydroxymethyl]piperidine-2,6-dione?
4-[[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylamino]-hydroxymethyl]piperidine-2,6-dione has a molecular weight of 431.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethylamino]-hydroxymethyl]piperidine-2,6-dione is sourced from PubChem (CID 166885889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).