5-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one

C24H24ClN5O2 — CID 95059195

IUPAC5-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one
SMILESC[C@@H](C(=O)N1CCN(c2cccc(Cl)c2)CC1)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C24H24ClN5O2/c1-16(23(31)29-12-10-28(11-13-29)18-7-5-6-17(25)14-18)30-21-9-4-3-8-19(21)20-15-26-27(2)24(32)22(20)30/h3-9,14-16H,10-13H2,1-2H3/t16-/m0/s1
InChIKeyPEMQXQPMEDLODH-INIZCTEOSA-N
MW449.94 g/mol
LogP3.45
Rot. Bonds3

About 5-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one

5-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one (PubChem CID 95059195) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 5-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name5-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one
PubChem CID95059195
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC Name5-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one
SMILESC[C@@H](C(=O)N1CCN(c2cccc(Cl)c2)CC1)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C24H24ClN5O2/c1-16(23(31)29-12-10-28(11-13-29)18-7-5-6-17(25)14-18)30-21-9-4-3-8-19(21)20-15-26-27(2)24(32)22(20)30/h3-9,14-16H,10-13H2,1-2H3/t16-/m0/s1
InChIKeyPEMQXQPMEDLODH-INIZCTEOSA-N
XLogP3.45
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one
CID 53044001
5-[1-[4-(4-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one
CID 53043993
5-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one
CID 95059221
3-methyl-5-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyridazino[4,5-b]indol-4-one
CID 6623617
5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one
CID 53022856
3-methyl-5-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]pyridazino[4,5-b]indol-4-one
CID 53043794
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)propanoic acid
CID 6623394
3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one
CID 4909386
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
3-methyl-5-[(2R)-1-oxo-1-piperidin-1-ylbutan-2-yl]pyridazino[4,5-b]indol-4-one
CID 95059380
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 34950568
3-methyl-5-[(2R)-1-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]pyridazino[4,5-b]indol-4-one
CID 99758597

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one?
The IUPAC name of 5-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one (CID 95059195) is 5-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 5-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one?
The canonical SMILES for 5-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one is C[C@@H](C(=O)N1CCN(c2cccc(Cl)c2)CC1)n1c2ccccc2c2cnn(C)c(=O)c21.
What is the InChIKey of 5-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one?
The InChIKey is PEMQXQPMEDLODH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-16(23(31)29-12-10-28(11-13-29)18-7-5-6-17(25)14-18)30-21-9-4-3-8-19(21)20-15-26-27(2)24(32)22(20)30/h3-9,14-16H,10-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 5-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one?
5-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one has a molecular weight of 449.94 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 95059195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).