methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperazine-1-carbonyl]-1H-indol-3-yl]acetate

C24H25N3O4 — CID 10237969

IUPACmethyl 2-oxo-2-[5-[4-(1-phenylethyl)piperazine-1-carbonyl]-1H-indol-3-yl]acetate
SMILESCOC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCN(C(C)c4ccccc4)CC3)cc12
InChIInChI=1S/C24H25N3O4/c1-16(17-6-4-3-5-7-17)26-10-12-27(13-11-26)23(29)18-8-9-21-19(14-18)20(15-25-21)22(28)24(30)31-2/h3-9,14-16,25H,10-13H2,1-2H3
InChIKeyJVFMOOIRUXMGLS-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.04
Rot. Bonds5

About methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperazine-1-carbonyl]-1H-indol-3-yl]acetate

methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperazine-1-carbonyl]-1H-indol-3-yl]acetate (PubChem CID 10237969) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperazine-1-carbonyl]-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[5-[4-(1-phenylethyl)piperazine-1-carbonyl]-1H-indol-3-yl]acetate
PubChem CID10237969
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Namemethyl 2-oxo-2-[5-[4-(1-phenylethyl)piperazine-1-carbonyl]-1H-indol-3-yl]acetate
SMILESCOC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCN(C(C)c4ccccc4)CC3)cc12
InChIInChI=1S/C24H25N3O4/c1-16(17-6-4-3-5-7-17)26-10-12-27(13-11-26)23(29)18-8-9-21-19(14-18)20(15-25-21)22(28)24(30)31-2/h3-9,14-16,25H,10-13H2,1-2H3
InChIKeyJVFMOOIRUXMGLS-UHFFFAOYSA-N
XLogP3.04
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
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 methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperazine-1-carbonyl]-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperazine-1-carbonyl]-1H-indol-3-yl]acetate (CID 10237969) is methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperazine-1-carbonyl]-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperazine-1-carbonyl]-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperazine-1-carbonyl]-1H-indol-3-yl]acetate is COC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCN(C(C)c4ccccc4)CC3)cc12.
What is the InChIKey of methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperazine-1-carbonyl]-1H-indol-3-yl]acetate?
The InChIKey is JVFMOOIRUXMGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-16(17-6-4-3-5-7-17)26-10-12-27(13-11-26)23(29)18-8-9-21-19(14-18)20(15-25-21)22(28)24(30)31-2/h3-9,14-16,25H,10-13H2,1-2H3.
What are the key properties of methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperazine-1-carbonyl]-1H-indol-3-yl]acetate?
methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperazine-1-carbonyl]-1H-indol-3-yl]acetate has a molecular weight of 419.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[5-[4-(1-phenylethyl)piperazine-1-carbonyl]-1H-indol-3-yl]acetate is sourced from PubChem (CID 10237969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).