4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-iodo-1H-pyrimidin-6-one

C12H16IN3O — CID 136971525

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC3CCCCC32)c1I
InChIInChI=1S/C12H16IN3O/c13-10-11(14-7-15-12(10)17)16-6-5-8-3-1-2-4-9(8)16/h7-9H,1-6H2,(H,14,15,17)
InChIKeySITWCXUINJOCEG-UHFFFAOYSA-N
MW345.18 g/mol
LogP2.14
Rot. Bonds1

About 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-iodo-1H-pyrimidin-6-one

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971525) has the molecular formula C12H16IN3O and a molecular weight of 345.18 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136971525
Molecular FormulaC12H16IN3O
Molecular Weight345.18 g/mol
Exact Mass345.03
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC3CCCCC32)c1I
InChIInChI=1S/C12H16IN3O/c13-10-11(14-7-15-12(10)17)16-6-5-8-3-1-2-4-9(8)16/h7-9H,1-6H2,(H,14,15,17)
InChIKeySITWCXUINJOCEG-UHFFFAOYSA-N
XLogP2.14
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-iodo-1H-pyrimidin-6-one (CID 136971525) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCC3CCCCC32)c1I.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is SITWCXUINJOCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3O/c13-10-11(14-7-15-12(10)17)16-6-5-8-3-1-2-4-9(8)16/h7-9H,1-6H2,(H,14,15,17).
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-iodo-1H-pyrimidin-6-one?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 345.18 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).