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

C20H18FN5 — CID 659453

IUPAC8-fluoro-4-(4-phenylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
SMILESFc1ccc2[nH]c3c(N4CCN(c5ccccc5)CC4)ncnc3c2c1
InChIInChI=1S/C20H18FN5/c21-14-6-7-17-16(12-14)18-19(24-17)20(23-13-22-18)26-10-8-25(9-11-26)15-4-2-1-3-5-15/h1-7,12-13,24H,8-11H2
InChIKeySYOWPIWWSKIYGB-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.58
Rot. Bonds2

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

8-fluoro-4-(4-phenylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole (PubChem CID 659453) has the molecular formula C20H18FN5 and a molecular weight of 347.40 g/mol. Its IUPAC name is 8-fluoro-4-(4-phenylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name8-fluoro-4-(4-phenylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
PubChem CID659453
Molecular FormulaC20H18FN5
Molecular Weight347.40 g/mol
Exact Mass347.15
IUPAC Name8-fluoro-4-(4-phenylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
SMILESFc1ccc2[nH]c3c(N4CCN(c5ccccc5)CC4)ncnc3c2c1
InChIInChI=1S/C20H18FN5/c21-14-6-7-17-16(12-14)18-19(24-17)20(23-13-22-18)26-10-8-25(9-11-26)15-4-2-1-3-5-15/h1-7,12-13,24H,8-11H2
InChIKeySYOWPIWWSKIYGB-UHFFFAOYSA-N
XLogP3.58
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-(4-phenylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
The IUPAC name of 8-fluoro-4-(4-phenylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole (CID 659453) is 8-fluoro-4-(4-phenylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 8-fluoro-4-(4-phenylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 8-fluoro-4-(4-phenylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole is Fc1ccc2[nH]c3c(N4CCN(c5ccccc5)CC4)ncnc3c2c1.
What is the InChIKey of 8-fluoro-4-(4-phenylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
The InChIKey is SYOWPIWWSKIYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5/c21-14-6-7-17-16(12-14)18-19(24-17)20(23-13-22-18)26-10-8-25(9-11-26)15-4-2-1-3-5-15/h1-7,12-13,24H,8-11H2.
What are the key properties of 8-fluoro-4-(4-phenylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
8-fluoro-4-(4-phenylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole has a molecular weight of 347.40 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-(4-phenylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 659453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).