(2S,3aR,7aR)-6-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylic acid

C12H19NO4 — CID 91466917

IUPAC(2S,3aR,7aR)-6-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylic acid
SMILESCCC1CC[C@@H]2C[C@@H](C(=O)O)N(C(=O)O)[C@@H]2C1
InChIInChI=1S/C12H19NO4/c1-2-7-3-4-8-6-10(11(14)15)13(12(16)17)9(8)5-7/h7-10H,2-6H2,1H3,(H,14,15)(H,16,17)/t7?,8-,9-,10+/m1/s1
InChIKeyAIOPJSNDNLOJBO-BDBFLJFWSA-N
MW241.29 g/mol
LogP2.02
Rot. Bonds2

About (2S,3aR,7aR)-6-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylic acid

(2S,3aR,7aR)-6-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylic acid (PubChem CID 91466917) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (2S,3aR,7aR)-6-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-6-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylic acid
PubChem CID91466917
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(2S,3aR,7aR)-6-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylic acid
SMILESCCC1CC[C@@H]2C[C@@H](C(=O)O)N(C(=O)O)[C@@H]2C1
InChIInChI=1S/C12H19NO4/c1-2-7-3-4-8-6-10(11(14)15)13(12(16)17)9(8)5-7/h7-10H,2-6H2,1H3,(H,14,15)(H,16,17)/t7?,8-,9-,10+/m1/s1
InChIKeyAIOPJSNDNLOJBO-BDBFLJFWSA-N
XLogP2.02
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,3aR,7aR)-6-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylic acid with MolForge

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Related Compounds

1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469308
1-(3,3-dimethylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71165580
1-butoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 90241854
2-(2,3-dimethylpiperidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 55146133
(2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124671670
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123610046
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
(1R,3R,5R)-3-(2,2-dimethylpropanoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 66973105
1-(3-cyclopentyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168991
4-ethyl-2-(4-ethyl-3-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 63620374
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 63067084
(2S,3aR,7aR)-1-(2-propoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125145897

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-6-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylic acid?
The IUPAC name of (2S,3aR,7aR)-6-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylic acid (CID 91466917) is (2S,3aR,7aR)-6-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-6-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-6-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylic acid is CCC1CC[C@@H]2C[C@@H](C(=O)O)N(C(=O)O)[C@@H]2C1.
What is the InChIKey of (2S,3aR,7aR)-6-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylic acid?
The InChIKey is AIOPJSNDNLOJBO-BDBFLJFWSA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-7-3-4-8-6-10(11(14)15)13(12(16)17)9(8)5-7/h7-10H,2-6H2,1H3,(H,14,15)(H,16,17)/t7?,8-,9-,10+/m1/s1.
What are the key properties of (2S,3aR,7aR)-6-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylic acid?
(2S,3aR,7aR)-6-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-6-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylic acid is sourced from PubChem (CID 91466917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).