ethyl 2-(2,7,7-trimethyl-5,6-dihydro-4H-indol-1-yl)acetate

C15H23NO2 — CID 58564135

IUPACethyl 2-(2,7,7-trimethyl-5,6-dihydro-4H-indol-1-yl)acetate
SMILESCCOC(=O)Cn1c(C)cc2c1C(C)(C)CCC2
InChIInChI=1S/C15H23NO2/c1-5-18-13(17)10-16-11(2)9-12-7-6-8-15(3,4)14(12)16/h9H,5-8,10H2,1-4H3
InChIKeyOZQWCQAEOFZIHN-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.97
Rot. Bonds3

About ethyl 2-(2,7,7-trimethyl-5,6-dihydro-4H-indol-1-yl)acetate

ethyl 2-(2,7,7-trimethyl-5,6-dihydro-4H-indol-1-yl)acetate (PubChem CID 58564135) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is ethyl 2-(2,7,7-trimethyl-5,6-dihydro-4H-indol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,7,7-trimethyl-5,6-dihydro-4H-indol-1-yl)acetate
PubChem CID58564135
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameethyl 2-(2,7,7-trimethyl-5,6-dihydro-4H-indol-1-yl)acetate
SMILESCCOC(=O)Cn1c(C)cc2c1C(C)(C)CCC2
InChIInChI=1S/C15H23NO2/c1-5-18-13(17)10-16-11(2)9-12-7-6-8-15(3,4)14(12)16/h9H,5-8,10H2,1-4H3
InChIKeyOZQWCQAEOFZIHN-UHFFFAOYSA-N
XLogP2.97
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,7,7-trimethyl-5,6-dihydro-4H-indol-1-yl)acetate?
The IUPAC name of ethyl 2-(2,7,7-trimethyl-5,6-dihydro-4H-indol-1-yl)acetate (CID 58564135) is ethyl 2-(2,7,7-trimethyl-5,6-dihydro-4H-indol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2,7,7-trimethyl-5,6-dihydro-4H-indol-1-yl)acetate?
The canonical SMILES for ethyl 2-(2,7,7-trimethyl-5,6-dihydro-4H-indol-1-yl)acetate is CCOC(=O)Cn1c(C)cc2c1C(C)(C)CCC2.
What is the InChIKey of ethyl 2-(2,7,7-trimethyl-5,6-dihydro-4H-indol-1-yl)acetate?
The InChIKey is OZQWCQAEOFZIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-18-13(17)10-16-11(2)9-12-7-6-8-15(3,4)14(12)16/h9H,5-8,10H2,1-4H3.
What are the key properties of ethyl 2-(2,7,7-trimethyl-5,6-dihydro-4H-indol-1-yl)acetate?
ethyl 2-(2,7,7-trimethyl-5,6-dihydro-4H-indol-1-yl)acetate has a molecular weight of 249.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,7,7-trimethyl-5,6-dihydro-4H-indol-1-yl)acetate is sourced from PubChem (CID 58564135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).