8-iodo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole

C13H9F3IN3O — CID 171805223

IUPAC8-iodo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole
SMILESCOc1ncnc2c3cc(I)ccc3n(CC(F)(F)F)c12
InChIInChI=1S/C13H9F3IN3O/c1-21-12-11-10(18-6-19-12)8-4-7(17)2-3-9(8)20(11)5-13(14,15)16/h2-4,6H,5H2,1H3
InChIKeyKEDATODBVYHSMO-UHFFFAOYSA-N
MW407.13 g/mol
LogP3.76
Rot. Bonds2

About 8-iodo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole

8-iodo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole (PubChem CID 171805223) has the molecular formula C13H9F3IN3O and a molecular weight of 407.13 g/mol. Its IUPAC name is 8-iodo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole.

Molecular Properties

Compound Name8-iodo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole
PubChem CID171805223
Molecular FormulaC13H9F3IN3O
Molecular Weight407.13 g/mol
Exact Mass406.97
IUPAC Name8-iodo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole
SMILESCOc1ncnc2c3cc(I)ccc3n(CC(F)(F)F)c12
InChIInChI=1S/C13H9F3IN3O/c1-21-12-11-10(18-6-19-12)8-4-7(17)2-3-9(8)20(11)5-13(14,15)16/h2-4,6H,5H2,1H3
InChIKeyKEDATODBVYHSMO-UHFFFAOYSA-N
XLogP3.76
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.13
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-iodo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole?
The IUPAC name of 8-iodo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole (CID 171805223) is 8-iodo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole.
What is the SMILES notation for 8-iodo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole?
The canonical SMILES for 8-iodo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole is COc1ncnc2c3cc(I)ccc3n(CC(F)(F)F)c12.
What is the InChIKey of 8-iodo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole?
The InChIKey is KEDATODBVYHSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3IN3O/c1-21-12-11-10(18-6-19-12)8-4-7(17)2-3-9(8)20(11)5-13(14,15)16/h2-4,6H,5H2,1H3.
What are the key properties of 8-iodo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole?
8-iodo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole has a molecular weight of 407.13 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-4-methoxy-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole is sourced from PubChem (CID 171805223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).