2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-chloropyrimidin-4-yl)methanone

C13H16ClN3O — CID 58386728

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-chloropyrimidin-4-yl)methanone
SMILESO=C(c1cc(Cl)ncn1)N1CCC2CCCCC21
InChIInChI=1S/C13H16ClN3O/c14-12-7-10(15-8-16-12)13(18)17-6-5-9-3-1-2-4-11(9)17/h7-9,11H,1-6H2
InChIKeyMIWZZUFIRRGXPR-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.53
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-chloropyrimidin-4-yl)methanone

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-chloropyrimidin-4-yl)methanone (PubChem CID 58386728) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-chloropyrimidin-4-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-chloropyrimidin-4-yl)methanone
PubChem CID58386728
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-chloropyrimidin-4-yl)methanone
SMILESO=C(c1cc(Cl)ncn1)N1CCC2CCCCC21
InChIInChI=1S/C13H16ClN3O/c14-12-7-10(15-8-16-12)13(18)17-6-5-9-3-1-2-4-11(9)17/h7-9,11H,1-6H2
InChIKeyMIWZZUFIRRGXPR-UHFFFAOYSA-N
XLogP2.53
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-chloropyrimidin-4-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-chloropyrimidin-4-yl)methanone (CID 58386728) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-chloropyrimidin-4-yl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-chloropyrimidin-4-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-chloropyrimidin-4-yl)methanone is O=C(c1cc(Cl)ncn1)N1CCC2CCCCC21.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-chloropyrimidin-4-yl)methanone?
The InChIKey is MIWZZUFIRRGXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c14-12-7-10(15-8-16-12)13(18)17-6-5-9-3-1-2-4-11(9)17/h7-9,11H,1-6H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-chloropyrimidin-4-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-chloropyrimidin-4-yl)methanone has a molecular weight of 265.74 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-chloropyrimidin-4-yl)methanone is sourced from PubChem (CID 58386728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).