3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5H-pyrimido[5,4-b]indol-4-one

C23H22ClN5O2 — CID 45499850

IUPAC3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=C(CCn1cnc2c([nH]c3ccccc32)c1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H22ClN5O2/c24-16-4-3-5-17(14-16)27-10-12-28(13-11-27)20(30)8-9-29-15-25-21-18-6-1-2-7-19(18)26-22(21)23(29)31/h1-7,14-15,26H,8-13H2
InChIKeySXXKLBLJCZMCGK-UHFFFAOYSA-N
MW435.92 g/mol
LogP3.27
Rot. Bonds4

About 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5H-pyrimido[5,4-b]indol-4-one

3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 45499850) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID45499850
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESO=C(CCn1cnc2c([nH]c3ccccc32)c1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H22ClN5O2/c24-16-4-3-5-17(14-16)27-10-12-28(13-11-27)20(30)8-9-29-15-25-21-18-6-1-2-7-19(18)26-22(21)23(29)31/h1-7,14-15,26H,8-13H2
InChIKeySXXKLBLJCZMCGK-UHFFFAOYSA-N
XLogP3.27
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 45499865
3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 170722034
3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
CID 30848757
9-methyl-3-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5H-pyrimido[5,4-b]indol-4-one
CID 170721985
3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propan-2-ylpropanamide
CID 53028163
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylimidazol-1-yl)propan-1-one
CID 44594642
3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one
CID 39337926
3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]quinazolin-4-one
CID 4904361
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-hydroxypentan-1-one
CID 79016503
6-chloro-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]quinazolin-4-one
CID 134005488
N-[(4-methylsulfanylphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 45499845
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5H-pyrimido[5,4-b]indol-4-one (CID 45499850) is 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5H-pyrimido[5,4-b]indol-4-one is O=C(CCn1cnc2c([nH]c3ccccc32)c1=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is SXXKLBLJCZMCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c24-16-4-3-5-17(14-16)27-10-12-28(13-11-27)20(30)8-9-29-15-25-21-18-6-1-2-7-19(18)26-22(21)23(29)31/h1-7,14-15,26H,8-13H2.
What are the key properties of 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5H-pyrimido[5,4-b]indol-4-one?
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 435.92 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 45499850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).