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

C28H32ClFN4O4 — CID 59989959

IUPAC2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESC[C@@H]1CN([C@H](CN1C(=O)C2=C(C=C3C(=C2)C(=CN3COC)C(=O)C(=O)N(C)C)Cl)C)CC4=CC=C(C=C4)F
InChIInChI=1S/C28H32ClFN4O4/c1-17-13-34(18(2)12-32(17)14-19-6-8-20(30)9-7-19)27(36)22-10-21-23(26(35)28(37)31(3)4)15-33(16-38-5)25(21)11-24(22)29/h6-11,15,17-18H,12-14,16H2,1-5H3/t17-,18+/m0/s1
InChIKeyZGZIENAIAYJGES-ZWKOTPCHSA-N
MW543.00 g/mol
LogP3.60
Rot. Bonds7

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

2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 59989959) has the molecular formula C28H32ClFN4O4 and a molecular weight of 543.00 g/mol. Its IUPAC name is 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID59989959
Molecular FormulaC28H32ClFN4O4
Molecular Weight543.00 g/mol
Exact Mass542.21
IUPAC Name2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESC[C@@H]1CN([C@H](CN1C(=O)C2=C(C=C3C(=C2)C(=CN3COC)C(=O)C(=O)N(C)C)Cl)C)CC4=CC=C(C=C4)F
InChIInChI=1S/C28H32ClFN4O4/c1-17-13-34(18(2)12-32(17)14-19-6-8-20(30)9-7-19)27(36)22-10-21-23(26(35)28(37)31(3)4)15-33(16-38-5)25(21)11-24(22)29/h6-11,15,17-18H,12-14,16H2,1-5H3/t17-,18+/m0/s1
InChIKeyZGZIENAIAYJGES-ZWKOTPCHSA-N
XLogP3.60
TPSA75.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity870

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.00
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(methoxymethyl)indol-3-yl]-N,N-dimethyl-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-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 59989959) is 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide is C[C@@H]1CN([C@H](CN1C(=O)C2=C(C=C3C(=C2)C(=CN3COC)C(=O)C(=O)N(C)C)Cl)C)CC4=CC=C(C=C4)F.
What is the InChIKey of 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is ZGZIENAIAYJGES-ZWKOTPCHSA-N. The full InChI is InChI=1S/C28H32ClFN4O4/c1-17-13-34(18(2)12-32(17)14-19-6-8-20(30)9-7-19)27(36)22-10-21-23(26(35)28(37)31(3)4)15-33(16-38-5)25(21)11-24(22)29/h6-11,15,17-18H,12-14,16H2,1-5H3/t17-,18+/m0/s1.
What are the key properties of 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide?
2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 543.00 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 59989959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).