8-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole

C20H17ClFN5 — CID 3798373

IUPAC8-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESFc1ccccc1N1CCN(c2ncnc3c2[nH]c2ccc(Cl)cc23)CC1
InChIInChI=1S/C20H17ClFN5/c21-13-5-6-16-14(11-13)18-19(25-16)20(24-12-23-18)27-9-7-26(8-10-27)17-4-2-1-3-15(17)22/h1-6,11-12,25H,7-10H2
InChIKeyURGPUDPJXLWPOR-UHFFFAOYSA-N
MW381.84 g/mol
LogP4.23
Rot. Bonds2

About 8-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole

8-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole (PubChem CID 3798373) has the molecular formula C20H17ClFN5 and a molecular weight of 381.84 g/mol. Its IUPAC name is 8-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name8-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
PubChem CID3798373
Molecular FormulaC20H17ClFN5
Molecular Weight381.84 g/mol
Exact Mass381.12
IUPAC Name8-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESFc1ccccc1N1CCN(c2ncnc3c2[nH]c2ccc(Cl)cc23)CC1
InChIInChI=1S/C20H17ClFN5/c21-13-5-6-16-14(11-13)18-19(25-16)20(24-12-23-18)27-9-7-26(8-10-27)17-4-2-1-3-15(17)22/h1-6,11-12,25H,7-10H2
InChIKeyURGPUDPJXLWPOR-UHFFFAOYSA-N
XLogP4.23
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The IUPAC name of 8-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole (CID 3798373) is 8-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 8-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 8-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole is Fc1ccccc1N1CCN(c2ncnc3c2[nH]c2ccc(Cl)cc23)CC1.
What is the InChIKey of 8-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The InChIKey is URGPUDPJXLWPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5/c21-13-5-6-16-14(11-13)18-19(25-16)20(24-12-23-18)27-9-7-26(8-10-27)17-4-2-1-3-15(17)22/h1-6,11-12,25H,7-10H2.
What are the key properties of 8-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
8-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole has a molecular weight of 381.84 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 3798373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).