ethyl 4-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)butanoate

C16H25NO3 — CID 64580112

IUPACethyl 4-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)butanoate
SMILESCCOC(=O)CCCn1ccc2c1CC(C)(C)CC2O
InChIInChI=1S/C16H25NO3/c1-4-20-15(19)6-5-8-17-9-7-12-13(17)10-16(2,3)11-14(12)18/h7,9,14,18H,4-6,8,10-11H2,1-3H3
InChIKeyJNYLYRASCKPXLT-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.84
Rot. Bonds5

About ethyl 4-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)butanoate

ethyl 4-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)butanoate (PubChem CID 64580112) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl 4-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)butanoate
PubChem CID64580112
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl 4-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)butanoate
SMILESCCOC(=O)CCCn1ccc2c1CC(C)(C)CC2O
InChIInChI=1S/C16H25NO3/c1-4-20-15(19)6-5-8-17-9-7-12-13(17)10-16(2,3)11-14(12)18/h7,9,14,18H,4-6,8,10-11H2,1-3H3
InChIKeyJNYLYRASCKPXLT-UHFFFAOYSA-N
XLogP2.84
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)butanoate?
The IUPAC name of ethyl 4-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)butanoate (CID 64580112) is ethyl 4-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)butanoate?
The canonical SMILES for ethyl 4-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)butanoate is CCOC(=O)CCCn1ccc2c1CC(C)(C)CC2O.
What is the InChIKey of ethyl 4-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)butanoate?
The InChIKey is JNYLYRASCKPXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-20-15(19)6-5-8-17-9-7-12-13(17)10-16(2,3)11-14(12)18/h7,9,14,18H,4-6,8,10-11H2,1-3H3.
What are the key properties of ethyl 4-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)butanoate?
ethyl 4-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)butanoate has a molecular weight of 279.38 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)butanoate is sourced from PubChem (CID 64580112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).