4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole

C17H22N5O+ — CID 7561994

IUPAC4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole
SMILESCC[NH+]1CCN(c2ncnc3c2[nH]c2cccc(OC)c23)CC1
InChIInChI=1S/C17H21N5O/c1-3-21-7-9-22(10-8-21)17-16-15(18-11-19-17)14-12(20-16)5-4-6-13(14)23-2/h4-6,11,20H,3,7-10H2,1-2H3/p+1
InChIKeyZKDGNKFUPKUXQG-UHFFFAOYSA-O
MW312.40 g/mol
LogP0.84
Rot. Bonds3

About 4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole

4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole (PubChem CID 7561994) has the molecular formula C17H22N5O+ and a molecular weight of 312.40 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole
PubChem CID7561994
Molecular FormulaC17H22N5O+
Molecular Weight312.40 g/mol
Exact Mass312.18
IUPAC Name4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole
SMILESCC[NH+]1CCN(c2ncnc3c2[nH]c2cccc(OC)c23)CC1
InChIInChI=1S/C17H21N5O/c1-3-21-7-9-22(10-8-21)17-16-15(18-11-19-17)14-12(20-16)5-4-6-13(14)23-2/h4-6,11,20H,3,7-10H2,1-2H3/p+1
InChIKeyZKDGNKFUPKUXQG-UHFFFAOYSA-O
XLogP0.84
TPSA58.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-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

Related Compounds

4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole
CID 7506397
(2S,6S)-4-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-2,6-dimethylmorpholine
CID 946665
4-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole
CID 3658725
8-ethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 2031324
9-chloro-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 2045174
7,8-dimethoxy-4-pyrrolidin-1-yl-5H-pyrimido[5,4-b]indole
CID 942038
7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole
CID 2015860
2-[4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-ium-1-yl]ethanol
CID 7518782
4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole
CID 70992721
9-methyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 7537750
4-(8-methoxyquinazolin-4-yl)thiomorpholine
CID 171802301
diethyl-[2-(9-methoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)ethyl]azanium
CID 6956647

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole (CID 7561994) is 4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole is CC[NH+]1CCN(c2ncnc3c2[nH]c2cccc(OC)c23)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole?
The InChIKey is ZKDGNKFUPKUXQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N5O/c1-3-21-7-9-22(10-8-21)17-16-15(18-11-19-17)14-12(20-16)5-4-6-13(14)23-2/h4-6,11,20H,3,7-10H2,1-2H3/p+1.
What are the key properties of 4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole?
4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole has a molecular weight of 312.40 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-4-ium-1-yl)-9-methoxy-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 7561994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).