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

C26H29FN4O3 — CID 142142995

IUPAC2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCc1[nH]c2ccc(C(=O)C(=O)N(C)C)cc2c1C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C26H29FN4O3/c1-16-14-30(15-18-5-8-20(27)9-6-18)11-12-31(16)25(33)23-17(2)28-22-10-7-19(13-21(22)23)24(32)26(34)29(3)4/h5-10,13,16,28H,11-12,14-15H2,1-4H3/t16-/m1/s1
InChIKeyHDXQXKCQMICAHK-MRXNPFEDSA-N
MW464.54 g/mol
LogP3.23
Rot. Bonds5

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

2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 142142995) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID142142995
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCc1[nH]c2ccc(C(=O)C(=O)N(C)C)cc2c1C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C26H29FN4O3/c1-16-14-30(15-18-5-8-20(27)9-6-18)11-12-31(16)25(33)23-17(2)28-22-10-7-19(13-21(22)23)24(32)26(34)29(3)4/h5-10,13,16,28H,11-12,14-15H2,1-4H3/t16-/m1/s1
InChIKeyHDXQXKCQMICAHK-MRXNPFEDSA-N
XLogP3.23
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.23
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-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-N,N-dimethyl-2-oxoacetamide (CID 142142995) is 2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-N,N-dimethyl-2-oxoacetamide is Cc1[nH]c2ccc(C(=O)C(=O)N(C)C)cc2c1C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of 2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is HDXQXKCQMICAHK-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-16-14-30(15-18-5-8-20(27)9-6-18)11-12-31(16)25(33)23-17(2)28-22-10-7-19(13-21(22)23)24(32)26(34)29(3)4/h5-10,13,16,28H,11-12,14-15H2,1-4H3/t16-/m1/s1.
What are the key properties of 2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-N,N-dimethyl-2-oxoacetamide?
2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 464.54 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 142142995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).