1-(2-ethyloxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H27NO3 — CID 66470136

IUPAC1-(2-ethyloxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCC1CC(N2C(C(=O)O)CC3CCCCC32)CCO1
InChIInChI=1S/C16H27NO3/c1-2-13-10-12(7-8-20-13)17-14-6-4-3-5-11(14)9-15(17)16(18)19/h11-15H,2-10H2,1H3,(H,18,19)
InChIKeyFSNCEBVJPWNZAT-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.66
Rot. Bonds3

About 1-(2-ethyloxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(2-ethyloxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66470136) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-(2-ethyloxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethyloxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66470136
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-(2-ethyloxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCC1CC(N2C(C(=O)O)CC3CCCCC32)CCO1
InChIInChI=1S/C16H27NO3/c1-2-13-10-12(7-8-20-13)17-14-6-4-3-5-11(14)9-15(17)16(18)19/h11-15H,2-10H2,1H3,(H,18,19)
InChIKeyFSNCEBVJPWNZAT-UHFFFAOYSA-N
XLogP2.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(oxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471724
1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469308
1-cyclopentyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470314
1-(1-propan-2-ylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470135
1-[(4-ethylmorpholin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79171819
1-(2-hydroxycycloheptyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469494
(2S,3aS,7aR)-1-[3-[(2S)-oxan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125148631
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
(2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124671670
1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79947318
1-(oxolan-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469121
1-[2-(oxan-2-ylmethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169175

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyloxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-ethyloxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66470136) is 1-(2-ethyloxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-ethyloxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-ethyloxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCC1CC(N2C(C(=O)O)CC3CCCCC32)CCO1.
What is the InChIKey of 1-(2-ethyloxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is FSNCEBVJPWNZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-2-13-10-12(7-8-20-13)17-14-6-4-3-5-11(14)9-15(17)16(18)19/h11-15H,2-10H2,1H3,(H,18,19).
What are the key properties of 1-(2-ethyloxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2-ethyloxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 281.40 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyloxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66470136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).