2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol

C12H11FN4O — CID 2005544

IUPAC2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol
SMILESOCCNc1ncnc2c1[nH]c1ccc(F)cc12
InChIInChI=1S/C12H11FN4O/c13-7-1-2-9-8(5-7)10-11(17-9)12(14-3-4-18)16-6-15-10/h1-2,5-6,17-18H,3-4H2,(H,14,15,16)
InChIKeyWILZZOKTRRSCPG-UHFFFAOYSA-N
MW246.24 g/mol
LogP1.65
Rot. Bonds3

About 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol

2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol (PubChem CID 2005544) has the molecular formula C12H11FN4O and a molecular weight of 246.24 g/mol. Its IUPAC name is 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol
PubChem CID2005544
Molecular FormulaC12H11FN4O
Molecular Weight246.24 g/mol
Exact Mass246.09
IUPAC Name2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol
SMILESOCCNc1ncnc2c1[nH]c1ccc(F)cc12
InChIInChI=1S/C12H11FN4O/c13-7-1-2-9-8(5-7)10-11(17-9)12(14-3-4-18)16-6-15-10/h1-2,5-6,17-18H,3-4H2,(H,14,15,16)
InChIKeyWILZZOKTRRSCPG-UHFFFAOYSA-N
XLogP1.65
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol?
The IUPAC name of 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol (CID 2005544) is 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol.
What is the SMILES notation for 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol?
The canonical SMILES for 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol is OCCNc1ncnc2c1[nH]c1ccc(F)cc12.
What is the InChIKey of 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol?
The InChIKey is WILZZOKTRRSCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O/c13-7-1-2-9-8(5-7)10-11(17-9)12(14-3-4-18)16-6-15-10/h1-2,5-6,17-18H,3-4H2,(H,14,15,16).
What are the key properties of 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol?
2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol has a molecular weight of 246.24 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)amino]ethanol is sourced from PubChem (CID 2005544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).