ethyl 2-(3,6-dimethyl-1H-indol-2-yl)-2-oxoacetate

C14H15NO3 — CID 115072754

IUPACethyl 2-(3,6-dimethyl-1H-indol-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1[nH]c2cc(C)ccc2c1C
InChIInChI=1S/C14H15NO3/c1-4-18-14(17)13(16)12-9(3)10-6-5-8(2)7-11(10)15-12/h5-7,15H,4H2,1-3H3
InChIKeyDLKNTVSMEZJMRA-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.53
Rot. Bonds3

About ethyl 2-(3,6-dimethyl-1H-indol-2-yl)-2-oxoacetate

ethyl 2-(3,6-dimethyl-1H-indol-2-yl)-2-oxoacetate (PubChem CID 115072754) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 2-(3,6-dimethyl-1H-indol-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3,6-dimethyl-1H-indol-2-yl)-2-oxoacetate
PubChem CID115072754
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl 2-(3,6-dimethyl-1H-indol-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1[nH]c2cc(C)ccc2c1C
InChIInChI=1S/C14H15NO3/c1-4-18-14(17)13(16)12-9(3)10-6-5-8(2)7-11(10)15-12/h5-7,15H,4H2,1-3H3
InChIKeyDLKNTVSMEZJMRA-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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Related Compounds

ethyl 2-(6-methoxy-3-methyl-1H-indol-2-yl)-2-oxoacetate
CID 115072762
ethyl 2-(6-methyl-1H-indol-3-yl)-2-oxoacetate
CID 55017679
ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate
CID 115072795
(3,6-dimethyl-1H-indol-2-yl)-piperidin-1-ylmethanone
CID 113204953
N-butyl-N,3,6-trimethyl-1H-indole-2-carboxamide
CID 113205023
methyl 3-amino-6-methyl-1H-indole-2-carboxylate
CID 4777916
ethyl 3,6-dimethyl-4-oxo-1H-quinoline-2-carboxylate
CID 19603453
ethyl 2-[3-methyl-4-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate
CID 115072663
ethyl 2-[3-methyl-7-(trifluoromethyl)-1H-indol-2-yl]-2-oxoacetate
CID 115072793
N-benzyl-N,3,6-trimethyl-1H-indole-2-carboxamide
CID 113204974
N,3,6-trimethyl-N-phenyl-1H-indole-2-carboxamide
CID 113205033
N-[(4-chlorophenyl)methyl]-3,6-dimethyl-1H-indole-2-carboxamide
CID 113204978

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,6-dimethyl-1H-indol-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3,6-dimethyl-1H-indol-2-yl)-2-oxoacetate (CID 115072754) is ethyl 2-(3,6-dimethyl-1H-indol-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3,6-dimethyl-1H-indol-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3,6-dimethyl-1H-indol-2-yl)-2-oxoacetate is CCOC(=O)C(=O)c1[nH]c2cc(C)ccc2c1C.
What is the InChIKey of ethyl 2-(3,6-dimethyl-1H-indol-2-yl)-2-oxoacetate?
The InChIKey is DLKNTVSMEZJMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-4-18-14(17)13(16)12-9(3)10-6-5-8(2)7-11(10)15-12/h5-7,15H,4H2,1-3H3.
What are the key properties of ethyl 2-(3,6-dimethyl-1H-indol-2-yl)-2-oxoacetate?
ethyl 2-(3,6-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-(3,6-dimethyl-1H-indol-2-yl)-2-oxoacetate is sourced from PubChem (CID 115072754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).