methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetate

C24H24N2O4 — CID 10237739

IUPACmethyl 2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12
InChIInChI=1S/C24H24N2O4/c1-30-24(29)22(27)20-15-25-21-8-7-18(14-19(20)21)23(28)26-11-9-17(10-12-26)13-16-5-3-2-4-6-16/h2-8,14-15,17,25H,9-13H2,1H3
InChIKeySTMNTHRZTFLYSP-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.62
Rot. Bonds5

About methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetate

methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetate (PubChem CID 10237739) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetate
PubChem CID10237739
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Namemethyl 2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12
InChIInChI=1S/C24H24N2O4/c1-30-24(29)22(27)20-15-25-21-8-7-18(14-19(20)21)23(28)26-11-9-17(10-12-26)13-16-5-3-2-4-6-16/h2-8,14-15,17,25H,9-13H2,1H3
InChIKeySTMNTHRZTFLYSP-UHFFFAOYSA-N
XLogP3.62
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetate (CID 10237739) is methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetate is COC(=O)C(=O)c1c[nH]c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc12.
What is the InChIKey of methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetate?
The InChIKey is STMNTHRZTFLYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-30-24(29)22(27)20-15-25-21-8-7-18(14-19(20)21)23(28)26-11-9-17(10-12-26)13-16-5-3-2-4-6-16/h2-8,14-15,17,25H,9-13H2,1H3.
What are the key properties of methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetate?
methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetate has a molecular weight of 404.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 10237739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).