2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-oxoacetamide

C25H26ClFN4O3 — CID 59989964

IUPAC2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-oxoacetamide
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(N)=O)cn(C)c2cc1Cl
InChIInChI=1S/C25H26ClFN4O3/c1-14-11-31(15(2)10-30(14)12-16-4-6-17(27)7-5-16)25(34)19-8-18-20(23(32)24(28)33)13-29(3)22(18)9-21(19)26/h4-9,13-15H,10-12H2,1-3H3,(H2,28,33)/t14-,15+/m0/s1
InChIKeyHCIUYYHYVFLADJ-LSDHHAIUSA-N
MW484.96 g/mol
LogP3.37
Rot. Bonds5

About 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-oxoacetamide

2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-oxoacetamide (PubChem CID 59989964) has the molecular formula C25H26ClFN4O3 and a molecular weight of 484.96 g/mol. Its IUPAC name is 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-oxoacetamide
PubChem CID59989964
Molecular FormulaC25H26ClFN4O3
Molecular Weight484.96 g/mol
Exact Mass484.17
IUPAC Name2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-oxoacetamide
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(N)=O)cn(C)c2cc1Cl
InChIInChI=1S/C25H26ClFN4O3/c1-14-11-31(15(2)10-30(14)12-16-4-6-17(27)7-5-16)25(34)19-8-18-20(23(32)24(28)33)13-29(3)22(18)9-21(19)26/h4-9,13-15H,10-12H2,1-3H3,(H2,28,33)/t14-,15+/m0/s1
InChIKeyHCIUYYHYVFLADJ-LSDHHAIUSA-N
XLogP3.37
TPSA88.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-oxoacetamide 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 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-oxoacetamide?
The IUPAC name of 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-oxoacetamide (CID 59989964) is 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-oxoacetamide?
The canonical SMILES for 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-oxoacetamide is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(N)=O)cn(C)c2cc1Cl.
What is the InChIKey of 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-oxoacetamide?
The InChIKey is HCIUYYHYVFLADJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C25H26ClFN4O3/c1-14-11-31(15(2)10-30(14)12-16-4-6-17(27)7-5-16)25(34)19-8-18-20(23(32)24(28)33)13-29(3)22(18)9-21(19)26/h4-9,13-15H,10-12H2,1-3H3,(H2,28,33)/t14-,15+/m0/s1.
What are the key properties of 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-oxoacetamide?
2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-oxoacetamide has a molecular weight of 484.96 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 59989964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).