8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole

C15H17FN5+ — CID 6956988

IUPAC8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole
SMILESC[NH+]1CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1
InChIInChI=1S/C15H16FN5/c1-20-4-6-21(7-5-20)15-14-13(17-9-18-15)11-8-10(16)2-3-12(11)19-14/h2-3,8-9,19H,4-7H2,1H3/p+1
InChIKeyLEYHARBCQOPTMC-UHFFFAOYSA-O
MW286.33 g/mol
LogP0.58
Rot. Bonds1

About 8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole

8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole (PubChem CID 6956988) has the molecular formula C15H17FN5+ and a molecular weight of 286.33 g/mol. Its IUPAC name is 8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole
PubChem CID6956988
Molecular FormulaC15H17FN5+
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole
SMILESC[NH+]1CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1
InChIInChI=1S/C15H16FN5/c1-20-4-6-21(7-5-20)15-14-13(17-9-18-15)11-8-10(16)2-3-12(11)19-14/h2-3,8-9,19H,4-7H2,1H3/p+1
InChIKeyLEYHARBCQOPTMC-UHFFFAOYSA-O
XLogP0.58
TPSA49.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole?
The IUPAC name of 8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole (CID 6956988) is 8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole is C[NH+]1CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1.
What is the InChIKey of 8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole?
The InChIKey is LEYHARBCQOPTMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16FN5/c1-20-4-6-21(7-5-20)15-14-13(17-9-18-15)11-8-10(16)2-3-12(11)19-14/h2-3,8-9,19H,4-7H2,1H3/p+1.
What are the key properties of 8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole?
8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole has a molecular weight of 286.33 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 6956988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).