5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one

C25H26ClN5O2 — CID 53022856

IUPAC5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one
SMILESCn1ncc2c3ccccc3n(CCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c2c1=O
InChIInChI=1S/C25H26ClN5O2/c1-28-25(33)24-21(17-27-28)20-8-2-3-9-22(20)31(24)11-5-10-23(32)30-14-12-29(13-15-30)19-7-4-6-18(26)16-19/h2-4,6-9,16-17H,5,10-15H2,1H3
InChIKeyVJOGFLSVLOOANZ-UHFFFAOYSA-N
MW463.97 g/mol
LogP3.67
Rot. Bonds5

About 5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one

5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one (PubChem CID 53022856) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is 5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one
PubChem CID53022856
Molecular FormulaC25H26ClN5O2
Molecular Weight463.97 g/mol
Exact Mass463.18
IUPAC Name5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one
SMILESCn1ncc2c3ccccc3n(CCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c2c1=O
InChIInChI=1S/C25H26ClN5O2/c1-28-25(33)24-21(17-27-28)20-8-2-3-9-22(20)31(24)11-5-10-23(32)30-14-12-29(13-15-30)19-7-4-6-18(26)16-19/h2-4,6-9,16-17H,5,10-15H2,1H3
InChIKeyVJOGFLSVLOOANZ-UHFFFAOYSA-N
XLogP3.67
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one
CID 53022874
5-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one
CID 95059195
5-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one
CID 53044001
5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]pyrrolo[1,2-a]quinoxalin-4-one
CID 22522580
5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-methylpyridazino[4,5-b]indol-4-one
CID 53043907
5-[1-[4-(4-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one
CID 53043993
1-tert-butyl-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-6-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 16881745
3-methyl-5-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazino[4,5-b]indol-4-one
CID 95059152
3-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-propylpyridazino[4,5-b]indol-4-one
CID 20912808
4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 53022880
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-hydroxypentan-1-one
CID 79016503
N-(1-benzylpiperidin-4-yl)-4-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53022912

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one?
The IUPAC name of 5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one (CID 53022856) is 5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one?
The canonical SMILES for 5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one is Cn1ncc2c3ccccc3n(CCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c2c1=O.
What is the InChIKey of 5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one?
The InChIKey is VJOGFLSVLOOANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2/c1-28-25(33)24-21(17-27-28)20-8-2-3-9-22(20)31(24)11-5-10-23(32)30-14-12-29(13-15-30)19-7-4-6-18(26)16-19/h2-4,6-9,16-17H,5,10-15H2,1H3.
What are the key properties of 5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one?
5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one has a molecular weight of 463.97 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 53022856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).