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

C28H32ClFN4O3 — CID 46232500

IUPAC2-[6-chloro-5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCC(c1ccc(F)cc1)N1C[C@@H](C)N(C(=O)c2cc3c(C(=O)C(=O)N(C)C)cn(C)c3cc2Cl)C[C@@H]1C
InChIInChI=1S/C28H32ClFN4O3/c1-16-14-34(17(2)13-33(16)18(3)19-7-9-20(30)10-8-19)27(36)22-11-21-23(26(35)28(37)31(4)5)15-32(6)25(21)12-24(22)29/h7-12,15-18H,13-14H2,1-6H3/t16-,17+,18?/m0/s1
InChIKeyXFRUYGFENMCTRO-MYFVLZFPSA-N
MW527.04 g/mol
LogP4.54
Rot. Bonds5

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

2-[6-chloro-5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 46232500) has the molecular formula C28H32ClFN4O3 and a molecular weight of 527.04 g/mol. Its IUPAC name is 2-[6-chloro-5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[6-chloro-5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID46232500
Molecular FormulaC28H32ClFN4O3
Molecular Weight527.04 g/mol
Exact Mass526.21
IUPAC Name2-[6-chloro-5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCC(c1ccc(F)cc1)N1C[C@@H](C)N(C(=O)c2cc3c(C(=O)C(=O)N(C)C)cn(C)c3cc2Cl)C[C@@H]1C
InChIInChI=1S/C28H32ClFN4O3/c1-16-14-34(17(2)13-33(16)18(3)19-7-9-20(30)10-8-19)27(36)22-11-21-23(26(35)28(37)31(4)5)15-32(6)25(21)12-24(22)29/h7-12,15-18H,13-14H2,1-6H3/t16-,17+,18?/m0/s1
InChIKeyXFRUYGFENMCTRO-MYFVLZFPSA-N
XLogP4.54
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.04
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[6-chloro-5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 46232500) is 2-[6-chloro-5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[6-chloro-5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[6-chloro-5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide is CC(c1ccc(F)cc1)N1C[C@@H](C)N(C(=O)c2cc3c(C(=O)C(=O)N(C)C)cn(C)c3cc2Cl)C[C@@H]1C.
What is the InChIKey of 2-[6-chloro-5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is XFRUYGFENMCTRO-MYFVLZFPSA-N. The full InChI is InChI=1S/C28H32ClFN4O3/c1-16-14-34(17(2)13-33(16)18(3)19-7-9-20(30)10-8-19)27(36)22-11-21-23(26(35)28(37)31(4)5)15-32(6)25(21)12-24(22)29/h7-12,15-18H,13-14H2,1-6H3/t16-,17+,18?/m0/s1.
What are the key properties of 2-[6-chloro-5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?
2-[6-chloro-5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 527.04 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-[(2R,5S)-4-[1-(4-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 46232500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).