4-butoxy-8-fluoro-5H-pyrimido[5,4-b]indole

C14H14FN3O — CID 663916

IUPAC4-butoxy-8-fluoro-5H-pyrimido[5,4-b]indole
SMILESCCCCOc1ncnc2c1[nH]c1ccc(F)cc12
InChIInChI=1S/C14H14FN3O/c1-2-3-6-19-14-13-12(16-8-17-14)10-7-9(15)4-5-11(10)18-13/h4-5,7-8,18H,2-3,6H2,1H3
InChIKeyRNRSUFSQCJVVCE-UHFFFAOYSA-N
MW259.28 g/mol
LogP3.43
Rot. Bonds4

About 4-butoxy-8-fluoro-5H-pyrimido[5,4-b]indole

4-butoxy-8-fluoro-5H-pyrimido[5,4-b]indole (PubChem CID 663916) has the molecular formula C14H14FN3O and a molecular weight of 259.28 g/mol. Its IUPAC name is 4-butoxy-8-fluoro-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-butoxy-8-fluoro-5H-pyrimido[5,4-b]indole
PubChem CID663916
Molecular FormulaC14H14FN3O
Molecular Weight259.28 g/mol
Exact Mass259.11
IUPAC Name4-butoxy-8-fluoro-5H-pyrimido[5,4-b]indole
SMILESCCCCOc1ncnc2c1[nH]c1ccc(F)cc12
InChIInChI=1S/C14H14FN3O/c1-2-3-6-19-14-13-12(16-8-17-14)10-7-9(15)4-5-11(10)18-13/h4-5,7-8,18H,2-3,6H2,1H3
InChIKeyRNRSUFSQCJVVCE-UHFFFAOYSA-N
XLogP3.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-8-fluoro-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-butoxy-8-fluoro-5H-pyrimido[5,4-b]indole (CID 663916) is 4-butoxy-8-fluoro-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-butoxy-8-fluoro-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-butoxy-8-fluoro-5H-pyrimido[5,4-b]indole is CCCCOc1ncnc2c1[nH]c1ccc(F)cc12.
What is the InChIKey of 4-butoxy-8-fluoro-5H-pyrimido[5,4-b]indole?
The InChIKey is RNRSUFSQCJVVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O/c1-2-3-6-19-14-13-12(16-8-17-14)10-7-9(15)4-5-11(10)18-13/h4-5,7-8,18H,2-3,6H2,1H3.
What are the key properties of 4-butoxy-8-fluoro-5H-pyrimido[5,4-b]indole?
4-butoxy-8-fluoro-5H-pyrimido[5,4-b]indole has a molecular weight of 259.28 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-8-fluoro-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 663916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).