1-pyrimidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C13H17N3O2 — CID 61252401

IUPAC1-pyrimidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1c1ccncn1
InChIInChI=1S/C13H17N3O2/c17-13(18)11-7-9-3-1-2-4-10(9)16(11)12-5-6-14-8-15-12/h5-6,8-11H,1-4,7H2,(H,17,18)
InChIKeyYWUVZJSIHFUOKY-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.70
Rot. Bonds2

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

1-pyrimidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 61252401) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-pyrimidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-pyrimidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID61252401
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-pyrimidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1c1ccncn1
InChIInChI=1S/C13H17N3O2/c17-13(18)11-7-9-3-1-2-4-10(9)16(11)12-5-6-14-8-15-12/h5-6,8-11H,1-4,7H2,(H,17,18)
InChIKeyYWUVZJSIHFUOKY-UHFFFAOYSA-N
XLogP1.70
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-pyrimidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 61252401) is 1-pyrimidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-pyrimidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-pyrimidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1c1ccncn1.
What is the InChIKey of 1-pyrimidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is YWUVZJSIHFUOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c17-13(18)11-7-9-3-1-2-4-10(9)16(11)12-5-6-14-8-15-12/h5-6,8-11H,1-4,7H2,(H,17,18).
What are the key properties of 1-pyrimidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-pyrimidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 247.30 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-4-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 61252401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).