2-[5-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide

C24H23FN4O4 — CID 20763769

IUPAC2-[5-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCN(C)C(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCN(Cc4ccc(F)cc4)C(=O)C3)cc12
InChIInChI=1S/C24H23FN4O4/c1-27(2)24(33)22(31)19-12-26-20-8-5-16(11-18(19)20)23(32)29-10-9-28(21(30)14-29)13-15-3-6-17(25)7-4-15/h3-8,11-12,26H,9-10,13-14H2,1-2H3
InChIKeyWOMDVUGCVGCIOK-UHFFFAOYSA-N
MW450.47 g/mol
LogP2.06
Rot. Bonds5

About 2-[5-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide

2-[5-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 20763769) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is 2-[5-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[5-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID20763769
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Name2-[5-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCN(C)C(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCN(Cc4ccc(F)cc4)C(=O)C3)cc12
InChIInChI=1S/C24H23FN4O4/c1-27(2)24(33)22(31)19-12-26-20-8-5-16(11-18(19)20)23(32)29-10-9-28(21(30)14-29)13-15-3-6-17(25)7-4-15/h3-8,11-12,26H,9-10,13-14H2,1-2H3
InChIKeyWOMDVUGCVGCIOK-UHFFFAOYSA-N
XLogP2.06
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.06
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-[5-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[5-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 20763769) is 2-[5-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[5-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[5-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide is CN(C)C(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCN(Cc4ccc(F)cc4)C(=O)C3)cc12.
What is the InChIKey of 2-[5-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is WOMDVUGCVGCIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4/c1-27(2)24(33)22(31)19-12-26-20-8-5-16(11-18(19)20)23(32)29-10-9-28(21(30)14-29)13-15-3-6-17(25)7-4-15/h3-8,11-12,26H,9-10,13-14H2,1-2H3.
What are the key properties of 2-[5-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide?
2-[5-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 450.47 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 20763769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).