ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate

C14H15NO3 — CID 115072795

IUPACethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1[nH]c2c(C)cccc2c1C
InChIInChI=1S/C14H15NO3/c1-4-18-14(17)13(16)12-9(3)10-7-5-6-8(2)11(10)15-12/h5-7,15H,4H2,1-3H3
InChIKeyUCLWQNRXCCLENC-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.53
Rot. Bonds3

About ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate

ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate (PubChem CID 115072795) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate
PubChem CID115072795
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1[nH]c2c(C)cccc2c1C
InChIInChI=1S/C14H15NO3/c1-4-18-14(17)13(16)12-9(3)10-7-5-6-8(2)11(10)15-12/h5-7,15H,4H2,1-3H3
InChIKeyUCLWQNRXCCLENC-UHFFFAOYSA-N
XLogP2.53
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate (CID 115072795) is ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate is CCOC(=O)C(=O)c1[nH]c2c(C)cccc2c1C.
What is the InChIKey of ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate?
The InChIKey is UCLWQNRXCCLENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-4-18-14(17)13(16)12-9(3)10-7-5-6-8(2)11(10)15-12/h5-7,15H,4H2,1-3H3.
What are the key properties of ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate?
ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate has a molecular weight of 245.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate is sourced from PubChem (CID 115072795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).