3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one

C24H26ClN5O2 — CID 16721110

IUPAC3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(Cl)cc1N1CCN(CCn2c(C)nc3c([nH]c4ccccc43)c2=O)CC1
InChIInChI=1S/C24H26ClN5O2/c1-16-26-22-18-5-3-4-6-19(18)27-23(22)24(31)30(16)14-11-28-9-12-29(13-10-28)20-15-17(25)7-8-21(20)32-2/h3-8,15,27H,9-14H2,1-2H3
InChIKeyAMDQVJAWEJXJFN-UHFFFAOYSA-N
MW451.96 g/mol
LogP3.67
Rot. Bonds5

About 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one

3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 16721110) has the molecular formula C24H26ClN5O2 and a molecular weight of 451.96 g/mol. Its IUPAC name is 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID16721110
Molecular FormulaC24H26ClN5O2
Molecular Weight451.96 g/mol
Exact Mass451.18
IUPAC Name3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1ccc(Cl)cc1N1CCN(CCn2c(C)nc3c([nH]c4ccccc43)c2=O)CC1
InChIInChI=1S/C24H26ClN5O2/c1-16-26-22-18-5-3-4-6-19(18)27-23(22)24(31)30(16)14-11-28-9-12-29(13-10-28)20-15-17(25)7-8-21(20)32-2/h3-8,15,27H,9-14H2,1-2H3
InChIKeyAMDQVJAWEJXJFN-UHFFFAOYSA-N
XLogP3.67
TPSA66.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one 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

3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 4013695
N-(4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl)-1H-indole-2-carboxamide
CID 10454026
N-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 130431351
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 10971791
6-(2-Chloro-phenyl)-3-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11179094
3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-6-phenyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11212981
N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide
CID 122178767
N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 122183769
1H-indol-2-yl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 455444
3-[2-(4-Methoxy-phenyl)-ethyl]-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 917283
7-methoxy-3-(2-morpholin-4-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 938420
(5-chloro-1H-indol-2-yl)[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 3972918

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one (CID 16721110) is 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one is COc1ccc(Cl)cc1N1CCN(CCn2c(C)nc3c([nH]c4ccccc43)c2=O)CC1.
What is the InChIKey of 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is AMDQVJAWEJXJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2/c1-16-26-22-18-5-3-4-6-19(18)27-23(22)24(31)30(16)14-11-28-9-12-29(13-10-28)20-15-17(25)7-8-21(20)32-2/h3-8,15,27H,9-14H2,1-2H3.
What are the key properties of 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one?
3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 451.96 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 16721110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).