2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)-2-oxoacetamide

C22H22ClFN4O3 — CID 58467498

IUPAC2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)-2-oxoacetamide
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2ccc3c(c2)N(C)C(=O)C3)CCN1c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H22ClFN4O3/c1-13-12-27(7-8-28(13)16-5-6-17(23)18(24)11-16)22(31)21(30)25-15-4-3-14-9-20(29)26(2)19(14)10-15/h3-6,10-11,13H,7-9,12H2,1-2H3,(H,25,30)/t13-/m1/s1
InChIKeyAPKRBGFZLPANMJ-CYBMUJFWSA-N
MW444.89 g/mol
LogP2.67
Rot. Bonds2

About 2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)-2-oxoacetamide

2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)-2-oxoacetamide (PubChem CID 58467498) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is 2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)-2-oxoacetamide
PubChem CID58467498
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Name2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)-2-oxoacetamide
SMILESC[C@@H]1CN(C(=O)C(=O)Nc2ccc3c(c2)N(C)C(=O)C3)CCN1c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H22ClFN4O3/c1-13-12-27(7-8-28(13)16-5-6-17(23)18(24)11-16)22(31)21(30)25-15-4-3-14-9-20(29)26(2)19(14)10-15/h3-6,10-11,13H,7-9,12H2,1-2H3,(H,25,30)/t13-/m1/s1
InChIKeyAPKRBGFZLPANMJ-CYBMUJFWSA-N
XLogP2.67
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)-2-oxoacetamide?
The IUPAC name of 2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)-2-oxoacetamide (CID 58467498) is 2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)-2-oxoacetamide.
What is the SMILES notation for 2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)-2-oxoacetamide?
The canonical SMILES for 2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)-2-oxoacetamide is C[C@@H]1CN(C(=O)C(=O)Nc2ccc3c(c2)N(C)C(=O)C3)CCN1c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)-2-oxoacetamide?
The InChIKey is APKRBGFZLPANMJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-13-12-27(7-8-28(13)16-5-6-17(23)18(24)11-16)22(31)21(30)25-15-4-3-14-9-20(29)26(2)19(14)10-15/h3-6,10-11,13H,7-9,12H2,1-2H3,(H,25,30)/t13-/m1/s1.
What are the key properties of 2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)-2-oxoacetamide?
2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)-2-oxoacetamide has a molecular weight of 444.89 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-N-(1-methyl-2-oxo-3H-indol-6-yl)-2-oxoacetamide is sourced from PubChem (CID 58467498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).