(3S)-4-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one

C21H19F2N3O2 — CID 99948880

IUPAC(3S)-4-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
SMILESCc1c(C(=O)N2CCNC(=O)[C@@H]2c2ccc(F)cc2)n(C)c2ccc(F)cc12
InChIInChI=1S/C21H19F2N3O2/c1-12-16-11-15(23)7-8-17(16)25(2)18(12)21(28)26-10-9-24-20(27)19(26)13-3-5-14(22)6-4-13/h3-8,11,19H,9-10H2,1-2H3,(H,24,27)/t19-/m0/s1
InChIKeyYEGDRKFKWGTBJU-IBGZPJMESA-N
MW383.40 g/mol
LogP3.08
Rot. Bonds2

About (3S)-4-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one

(3S)-4-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one (PubChem CID 99948880) has the molecular formula C21H19F2N3O2 and a molecular weight of 383.40 g/mol. Its IUPAC name is (3S)-4-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
PubChem CID99948880
Molecular FormulaC21H19F2N3O2
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(3S)-4-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
SMILESCc1c(C(=O)N2CCNC(=O)[C@@H]2c2ccc(F)cc2)n(C)c2ccc(F)cc12
InChIInChI=1S/C21H19F2N3O2/c1-12-16-11-15(23)7-8-17(16)25(2)18(12)21(28)26-10-9-24-20(27)19(26)13-3-5-14(22)6-4-13/h3-8,11,19H,9-10H2,1-2H3,(H,24,27)/t19-/m0/s1
InChIKeyYEGDRKFKWGTBJU-IBGZPJMESA-N
XLogP3.08
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (3S)-4-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one?
The IUPAC name of (3S)-4-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one (CID 99948880) is (3S)-4-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one.
What is the SMILES notation for (3S)-4-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one?
The canonical SMILES for (3S)-4-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one is Cc1c(C(=O)N2CCNC(=O)[C@@H]2c2ccc(F)cc2)n(C)c2ccc(F)cc12.
What is the InChIKey of (3S)-4-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one?
The InChIKey is YEGDRKFKWGTBJU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19F2N3O2/c1-12-16-11-15(23)7-8-17(16)25(2)18(12)21(28)26-10-9-24-20(27)19(26)13-3-5-14(22)6-4-13/h3-8,11,19H,9-10H2,1-2H3,(H,24,27)/t19-/m0/s1.
What are the key properties of (3S)-4-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one?
(3S)-4-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one has a molecular weight of 383.40 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one is sourced from PubChem (CID 99948880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).