ethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate

C14H19NO3 — CID 2517706

IUPACethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2
InChIInChI=1S/C14H19NO3/c1-5-18-13(17)12-8(2)11-9(15-12)6-14(3,4)7-10(11)16/h15H,5-7H2,1-4H3
InChIKeyNSZWVSKVSFAGFP-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.65
Rot. Bonds2

About ethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate

ethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate (PubChem CID 2517706) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate
PubChem CID2517706
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2
InChIInChI=1S/C14H19NO3/c1-5-18-13(17)12-8(2)11-9(15-12)6-14(3,4)7-10(11)16/h15H,5-7H2,1-4H3
InChIKeyNSZWVSKVSFAGFP-UHFFFAOYSA-N
XLogP2.65
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate (CID 2517706) is ethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2.
What is the InChIKey of ethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate?
The InChIKey is NSZWVSKVSFAGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-18-13(17)12-8(2)11-9(15-12)6-14(3,4)7-10(11)16/h15H,5-7H2,1-4H3.
What are the key properties of ethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate?
ethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylate is sourced from PubChem (CID 2517706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).