methyl 2-[5-(1-adamantyl)-1H-indol-3-yl]-2-oxoacetate

C21H23NO3 — CID 162458823

IUPACmethyl 2-[5-(1-adamantyl)-1H-indol-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2ccc(C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C21H23NO3/c1-25-20(24)19(23)17-11-22-18-3-2-15(7-16(17)18)21-8-12-4-13(9-21)6-14(5-12)10-21/h2-3,7,11-14,22H,4-6,8-10H2,1H3
InChIKeyAYLQZHWMYZLAPU-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.99
Rot. Bonds3

About methyl 2-[5-(1-adamantyl)-1H-indol-3-yl]-2-oxoacetate

methyl 2-[5-(1-adamantyl)-1H-indol-3-yl]-2-oxoacetate (PubChem CID 162458823) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl 2-[5-(1-adamantyl)-1H-indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[5-(1-adamantyl)-1H-indol-3-yl]-2-oxoacetate
PubChem CID162458823
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namemethyl 2-[5-(1-adamantyl)-1H-indol-3-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2ccc(C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C21H23NO3/c1-25-20(24)19(23)17-11-22-18-3-2-15(7-16(17)18)21-8-12-4-13(9-21)6-14(5-12)10-21/h2-3,7,11-14,22H,4-6,8-10H2,1H3
InChIKeyAYLQZHWMYZLAPU-UHFFFAOYSA-N
XLogP3.99
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[5-(1-adamantyl)-1H-indol-3-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[5-(1-adamantyl)-1H-indol-3-yl]-2-oxoacetate (CID 162458823) is methyl 2-[5-(1-adamantyl)-1H-indol-3-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[5-(1-adamantyl)-1H-indol-3-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[5-(1-adamantyl)-1H-indol-3-yl]-2-oxoacetate is COC(=O)C(=O)c1c[nH]c2ccc(C34CC5CC(CC(C5)C3)C4)cc12.
What is the InChIKey of methyl 2-[5-(1-adamantyl)-1H-indol-3-yl]-2-oxoacetate?
The InChIKey is AYLQZHWMYZLAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-25-20(24)19(23)17-11-22-18-3-2-15(7-16(17)18)21-8-12-4-13(9-21)6-14(5-12)10-21/h2-3,7,11-14,22H,4-6,8-10H2,1H3.
What are the key properties of methyl 2-[5-(1-adamantyl)-1H-indol-3-yl]-2-oxoacetate?
methyl 2-[5-(1-adamantyl)-1H-indol-3-yl]-2-oxoacetate has a molecular weight of 337.42 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(1-adamantyl)-1H-indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 162458823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).