ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate

C13H23NO2 — CID 78989273

IUPACethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
SMILESCCOC(=O)CCN1CCC2CCCCC21
InChIInChI=1S/C13H23NO2/c1-2-16-13(15)8-10-14-9-7-11-5-3-4-6-12(11)14/h11-12H,2-10H2,1H3
InChIKeyRWQKXSHUZYTXJT-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.20
Rot. Bonds4

About ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate

ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate (PubChem CID 78989273) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
PubChem CID78989273
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nameethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate
SMILESCCOC(=O)CCN1CCC2CCCCC21
InChIInChI=1S/C13H23NO2/c1-2-16-13(15)8-10-14-9-7-11-5-3-4-6-12(11)14/h11-12H,2-10H2,1H3
InChIKeyRWQKXSHUZYTXJT-UHFFFAOYSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-oxopentanoate
CID 103484567
ethyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propanoate
CID 61370843
methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate
CID 78967455
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate
CID 82749801
ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoate
CID 82750632
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-methylphenyl)propan-1-one
CID 82753538
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanimidamide
CID 82750382
3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid
CID 42576565
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one
CID 55098178
1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 524515
(3aR,7aR)-1-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 130723594
ethyl 2-(4-cyclohexylpiperidin-1-yl)acetate
CID 142887081

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate?
The IUPAC name of ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate (CID 78989273) is ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate is CCOC(=O)CCN1CCC2CCCCC21.
What is the InChIKey of ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate?
The InChIKey is RWQKXSHUZYTXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-2-16-13(15)8-10-14-9-7-11-5-3-4-6-12(11)14/h11-12H,2-10H2,1H3.
What are the key properties of ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate?
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate has a molecular weight of 225.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propanoate is sourced from PubChem (CID 78989273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).