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

C20H17ClFN5 — CID 2045174

IUPAC9-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESFc1ccc(N2CCN(c3ncnc4c3[nH]c3cccc(Cl)c34)CC2)cc1
InChIInChI=1S/C20H17ClFN5/c21-15-2-1-3-16-17(15)18-19(25-16)20(24-12-23-18)27-10-8-26(9-11-27)14-6-4-13(22)5-7-14/h1-7,12,25H,8-11H2
InChIKeyVYKVKXSFYUEJNC-UHFFFAOYSA-N
MW381.84 g/mol
LogP4.23
Rot. Bonds2

About 9-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole

9-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole (PubChem CID 2045174) has the molecular formula C20H17ClFN5 and a molecular weight of 381.84 g/mol. Its IUPAC name is 9-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name9-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
PubChem CID2045174
Molecular FormulaC20H17ClFN5
Molecular Weight381.84 g/mol
Exact Mass381.12
IUPAC Name9-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESFc1ccc(N2CCN(c3ncnc4c3[nH]c3cccc(Cl)c34)CC2)cc1
InChIInChI=1S/C20H17ClFN5/c21-15-2-1-3-16-17(15)18-19(25-16)20(24-12-23-18)27-10-8-26(9-11-27)14-6-4-13(22)5-7-14/h1-7,12,25H,8-11H2
InChIKeyVYKVKXSFYUEJNC-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

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Related Compounds

4-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole
CID 3658725
4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride
CID 139771280
4-[4-(4-chlorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride
CID 139771273
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-chloro-5H-pyrimido[5,4-b]indole
CID 3791753
4-N-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19146907
9-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 7537750
4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole
CID 7561994
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride
CID 139771276
8-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 3798373
6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19137206
(2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine
CID 946665
(2R,6S)-2,6-dimethyl-4-(9-methyl-5H-pyrimido[5,4-b]indol-4-yl)morpholine
CID 941513

Frequently Asked Questions

What is the IUPAC name of 9-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The IUPAC name of 9-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole (CID 2045174) is 9-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 9-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 9-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole is Fc1ccc(N2CCN(c3ncnc4c3[nH]c3cccc(Cl)c34)CC2)cc1.
What is the InChIKey of 9-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The InChIKey is VYKVKXSFYUEJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5/c21-15-2-1-3-16-17(15)18-19(25-16)20(24-12-23-18)27-10-8-26(9-11-27)14-6-4-13(22)5-7-14/h1-7,12,25H,8-11H2.
What are the key properties of 9-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole?
9-chloro-4-[4-(4-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 9-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 2045174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).