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

C15H21N3O3 — CID 136958352

IUPAC1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCc1nc(N2C(C(=O)O)CC3CCCCC32)cc(=O)[nH]1
InChIInChI=1S/C15H21N3O3/c1-2-12-16-13(8-14(19)17-12)18-10-6-4-3-5-9(10)7-11(18)15(20)21/h8-11H,2-7H2,1H3,(H,20,21)(H,16,17,19)
InChIKeySRLORGWVKXFTSU-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.55
Rot. Bonds3

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

1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 136958352) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID136958352
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCc1nc(N2C(C(=O)O)CC3CCCCC32)cc(=O)[nH]1
InChIInChI=1S/C15H21N3O3/c1-2-12-16-13(8-14(19)17-12)18-10-6-4-3-5-9(10)7-11(18)15(20)21/h8-11H,2-7H2,1H3,(H,20,21)(H,16,17,19)
InChIKeySRLORGWVKXFTSU-UHFFFAOYSA-N
XLogP1.55
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 136958352) is 1-(2-ethyl-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-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCc1nc(N2C(C(=O)O)CC3CCCCC32)cc(=O)[nH]1.
What is the InChIKey of 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is SRLORGWVKXFTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-12-16-13(8-14(19)17-12)18-10-6-4-3-5-9(10)7-11(18)15(20)21/h8-11H,2-7H2,1H3,(H,20,21)(H,16,17,19).
What are the key properties of 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 136958352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).