1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H30N2O4 — CID 119169184

IUPAC1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCN(CC)C(=O)CCCC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C18H30N2O4/c1-3-19(4-2)16(21)10-7-11-17(22)20-14-9-6-5-8-13(14)12-15(20)18(23)24/h13-15H,3-12H2,1-2H3,(H,23,24)
InChIKeyGBWXDUJWBFWAPP-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.27
Rot. Bonds7

About 1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119169184) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119169184
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCN(CC)C(=O)CCCC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C18H30N2O4/c1-3-19(4-2)16(21)10-7-11-17(22)20-14-9-6-5-8-13(14)12-15(20)18(23)24/h13-15H,3-12H2,1-2H3,(H,23,24)
InChIKeyGBWXDUJWBFWAPP-UHFFFAOYSA-N
XLogP2.27
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169264
1-(4-ethoxybutanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 78980275
1-hexanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470882
1-pentanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469665
(2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124671670
(2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833787
(2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13069265
1-(3,3-dimethylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71165580
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
1-(3-cyclopentylsulfonylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136913
(2S,3aR,7aR)-1-(2-propoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125145897
(2S,3aR,7aS)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124696269

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119169184) is 1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCN(CC)C(=O)CCCC(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is GBWXDUJWBFWAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-3-19(4-2)16(21)10-7-11-17(22)20-14-9-6-5-8-13(14)12-15(20)18(23)24/h13-15H,3-12H2,1-2H3,(H,23,24).
What are the key properties of 1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 338.45 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119169184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).