methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate

C19H17NO4 — CID 71187076

IUPACmethyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2cc(C)c(OCc3ccccc3)cc12
InChIInChI=1S/C19H17NO4/c1-12-8-16-14(15(10-20-16)18(21)19(22)23-2)9-17(12)24-11-13-6-4-3-5-7-13/h3-10,20H,11H2,1-2H3
InChIKeyPLUPYIAMJWLQLL-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.41
Rot. Bonds5

About methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate

methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate (PubChem CID 71187076) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate
PubChem CID71187076
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Namemethyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2cc(C)c(OCc3ccccc3)cc12
InChIInChI=1S/C19H17NO4/c1-12-8-16-14(15(10-20-16)18(21)19(22)23-2)9-17(12)24-11-13-6-4-3-5-7-13/h3-10,20H,11H2,1-2H3
InChIKeyPLUPYIAMJWLQLL-UHFFFAOYSA-N
XLogP3.41
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(6-methyl-5-phenylmethoxy-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-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate (CID 71187076) is methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate is COC(=O)C(=O)c1c[nH]c2cc(C)c(OCc3ccccc3)cc12.
What is the InChIKey of methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate?
The InChIKey is PLUPYIAMJWLQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12-8-16-14(15(10-20-16)18(21)19(22)23-2)9-17(12)24-11-13-6-4-3-5-7-13/h3-10,20H,11H2,1-2H3.
What are the key properties of methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate?
methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate has a molecular weight of 323.35 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 71187076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).