(2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;butane;ethyl 2-(ethylamino)acetate

C21H40N2O5 — CID 142096620

IUPAC(2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;butane;ethyl 2-(ethylamino)acetate
SMILESCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.CCCC.CCNCC(=O)OCC
InChIInChI=1S/C11H17NO3.C6H13NO2.C4H10/c1-7(13)12-9-5-3-2-4-8(9)6-10(12)11(14)15;1-3-7-5-6(8)9-4-2;1-3-4-2/h8-10H,2-6H2,1H3,(H,14,15);7H,3-5H2,1-2H3;3-4H2,1-2H3/t8-,9-,10-;;/m0../s1
InChIKeyHBVMEDSUIPKIRU-FXITZYLCSA-N
MW400.56 g/mol
LogP3.22
Rot. Bonds6

About (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;butane;ethyl 2-(ethylamino)acetate

(2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;butane;ethyl 2-(ethylamino)acetate (PubChem CID 142096620) has the molecular formula C21H40N2O5 and a molecular weight of 400.56 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;butane;ethyl 2-(ethylamino)acetate.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;butane;ethyl 2-(ethylamino)acetate
PubChem CID142096620
Molecular FormulaC21H40N2O5
Molecular Weight400.56 g/mol
Exact Mass400.29
IUPAC Name(2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;butane;ethyl 2-(ethylamino)acetate
SMILESCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.CCCC.CCNCC(=O)OCC
InChIInChI=1S/C11H17NO3.C6H13NO2.C4H10/c1-7(13)12-9-5-3-2-4-8(9)6-10(12)11(14)15;1-3-7-5-6(8)9-4-2;1-3-4-2/h8-10H,2-6H2,1H3,(H,14,15);7H,3-5H2,1-2H3;3-4H2,1-2H3/t8-,9-,10-;;/m0../s1
InChIKeyHBVMEDSUIPKIRU-FXITZYLCSA-N
XLogP3.22
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124671670
(2S,3aR,7aR)-1-(2-propoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125145897
1-[2-(2-methoxyethylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79281686
1-[2-(prop-2-ynylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79287593
1-(4-ethoxybutanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 78980275
(2R,3aS,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 76962612
(2R,3aS,7aS)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11946759
1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169264
(2S)-1-[(2S)-2-[(3-cyclopropyl-1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 70468993
methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
1-butoxycarbonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 90241854
1-(3,3-dimethylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71165580

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;butane;ethyl 2-(ethylamino)acetate?
The IUPAC name of (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;butane;ethyl 2-(ethylamino)acetate (CID 142096620) is (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;butane;ethyl 2-(ethylamino)acetate.
What is the SMILES notation for (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;butane;ethyl 2-(ethylamino)acetate?
The canonical SMILES for (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;butane;ethyl 2-(ethylamino)acetate is CC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.CCCC.CCNCC(=O)OCC.
What is the InChIKey of (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;butane;ethyl 2-(ethylamino)acetate?
The InChIKey is HBVMEDSUIPKIRU-FXITZYLCSA-N. The full InChI is InChI=1S/C11H17NO3.C6H13NO2.C4H10/c1-7(13)12-9-5-3-2-4-8(9)6-10(12)11(14)15;1-3-7-5-6(8)9-4-2;1-3-4-2/h8-10H,2-6H2,1H3,(H,14,15);7H,3-5H2,1-2H3;3-4H2,1-2H3/t8-,9-,10-;;/m0../s1.
What are the key properties of (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;butane;ethyl 2-(ethylamino)acetate?
(2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;butane;ethyl 2-(ethylamino)acetate has a molecular weight of 400.56 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;butane;ethyl 2-(ethylamino)acetate is sourced from PubChem (CID 142096620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).