1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C13H17N3O4 — CID 43211227

IUPAC1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)c1c[nH]c(=O)[nH]1
InChIInChI=1S/C13H17N3O4/c17-11(8-6-14-13(20)15-8)16-9-4-2-1-3-7(9)5-10(16)12(18)19/h6-7,9-10H,1-5H2,(H,18,19)(H2,14,15,20)
InChIKeyXMLPDCSYBWZXQU-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.56
Rot. Bonds2

About 1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 43211227) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID43211227
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)c1c[nH]c(=O)[nH]1
InChIInChI=1S/C13H17N3O4/c17-11(8-6-14-13(20)15-8)16-9-4-2-1-3-7(9)5-10(16)12(18)19/h6-7,9-10H,1-5H2,(H,18,19)(H2,14,15,20)
InChIKeyXMLPDCSYBWZXQU-UHFFFAOYSA-N
XLogP0.56
TPSA106.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-(6-oxo-1H-pyrazine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43211215
1-[2-(Carbamoylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43358428
2-Cyclohexyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]acetic acid
CID 54902049
4-[(2-Oxo-1,3-dihydroimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 60808388
1-[(2-Amino-2-oxoethyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61188516
1-[[2-(Methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61197997
1-[Methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61198430
1-[[2-(Dimethylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61199324
1-[(1-Amino-1-oxopropan-2-yl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61201296
1-[[2-(Ethylamino)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61202108
1-(2-Acetamidoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61203388
1-(2-Aminoethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61403336

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 43211227) is 1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C(=O)c1c[nH]c(=O)[nH]1.
What is the InChIKey of 1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is XMLPDCSYBWZXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-11(8-6-14-13(20)15-8)16-9-4-2-1-3-7(9)5-10(16)12(18)19/h6-7,9-10H,1-5H2,(H,18,19)(H2,14,15,20).
What are the key properties of 1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.56, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 43211227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).