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

C13H17N3O3 — CID 136958349

IUPAC1-(6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1c1cc(=O)[nH]cn1
InChIInChI=1S/C13H17N3O3/c17-12-6-11(14-7-15-12)16-9-4-2-1-3-8(9)5-10(16)13(18)19/h6-10H,1-5H2,(H,18,19)(H,14,15,17)
InChIKeyNZOBVFFBHBLKDO-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.99
Rot. Bonds2

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

1-(6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 136958349) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-(6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID136958349
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-(6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1c1cc(=O)[nH]cn1
InChIInChI=1S/C13H17N3O3/c17-12-6-11(14-7-15-12)16-9-4-2-1-3-8(9)5-10(16)13(18)19/h6-10H,1-5H2,(H,18,19)(H,14,15,17)
InChIKeyNZOBVFFBHBLKDO-UHFFFAOYSA-N
XLogP0.99
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 136958349) is 1-(6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1c1cc(=O)[nH]cn1.
What is the InChIKey of 1-(6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is NZOBVFFBHBLKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c17-12-6-11(14-7-15-12)16-9-4-2-1-3-8(9)5-10(16)13(18)19/h6-10H,1-5H2,(H,18,19)(H,14,15,17).
What are the key properties of 1-(6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 136958349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).