2-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxyindazol-1-yl]-1-(1H-imidazol-5-yl)ethanone

C28H33ClN6O3 — CID 139654499

IUPAC2-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxyindazol-1-yl]-1-(1H-imidazol-5-yl)ethanone
SMILESCOc1cc2c(CC(C)N3CCN(c4cccc(Cl)c4C)CC3)nn(CC(=O)c3cnc[nH]3)c2cc1OC
InChIInChI=1S/C28H33ClN6O3/c1-18(33-8-10-34(11-9-33)24-7-5-6-21(29)19(24)2)12-22-20-13-27(37-3)28(38-4)14-25(20)35(32-22)16-26(36)23-15-30-17-31-23/h5-7,13-15,17-18H,8-12,16H2,1-4H3,(H,30,31)
InChIKeySQNAHJAIFMGIFS-UHFFFAOYSA-N
MW537.06 g/mol
LogP4.37
Rot. Bonds9

About 2-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxyindazol-1-yl]-1-(1H-imidazol-5-yl)ethanone

2-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxyindazol-1-yl]-1-(1H-imidazol-5-yl)ethanone (PubChem CID 139654499) has the molecular formula C28H33ClN6O3 and a molecular weight of 537.06 g/mol. Its IUPAC name is 2-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxyindazol-1-yl]-1-(1H-imidazol-5-yl)ethanone.

Molecular Properties

Compound Name2-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxyindazol-1-yl]-1-(1H-imidazol-5-yl)ethanone
PubChem CID139654499
Molecular FormulaC28H33ClN6O3
Molecular Weight537.06 g/mol
Exact Mass536.23
IUPAC Name2-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxyindazol-1-yl]-1-(1H-imidazol-5-yl)ethanone
SMILESCOc1cc2c(CC(C)N3CCN(c4cccc(Cl)c4C)CC3)nn(CC(=O)c3cnc[nH]3)c2cc1OC
InChIInChI=1S/C28H33ClN6O3/c1-18(33-8-10-34(11-9-33)24-7-5-6-21(29)19(24)2)12-22-20-13-27(37-3)28(38-4)14-25(20)35(32-22)16-26(36)23-15-30-17-31-23/h5-7,13-15,17-18H,8-12,16H2,1-4H3,(H,30,31)
InChIKeySQNAHJAIFMGIFS-UHFFFAOYSA-N
XLogP4.37
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.06
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-(pyridin-3-ylmethyl)indazole
CID 18184097
3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole
CID 139812432
4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride
CID 67575812
3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-f]indazole
CID 18184082
1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,6-dimethoxyindazole;dihydrochloride
CID 139812419
N-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]-N-ethylcyclohexanamine
CID 139812414
2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol
CID 139812418
2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxy-3H-indazole;dihydrochloride
CID 142661269
1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-(2,3-dimethylphenyl)piperazine
CID 2846456
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 113076732
3-[4-(2-chlorophenyl)piperazin-1-yl]butanoic acid
CID 43537419
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 138022254

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxyindazol-1-yl]-1-(1H-imidazol-5-yl)ethanone?
The IUPAC name of 2-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxyindazol-1-yl]-1-(1H-imidazol-5-yl)ethanone (CID 139654499) is 2-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxyindazol-1-yl]-1-(1H-imidazol-5-yl)ethanone.
What is the SMILES notation for 2-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxyindazol-1-yl]-1-(1H-imidazol-5-yl)ethanone?
The canonical SMILES for 2-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxyindazol-1-yl]-1-(1H-imidazol-5-yl)ethanone is COc1cc2c(CC(C)N3CCN(c4cccc(Cl)c4C)CC3)nn(CC(=O)c3cnc[nH]3)c2cc1OC.
What is the InChIKey of 2-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxyindazol-1-yl]-1-(1H-imidazol-5-yl)ethanone?
The InChIKey is SQNAHJAIFMGIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O3/c1-18(33-8-10-34(11-9-33)24-7-5-6-21(29)19(24)2)12-22-20-13-27(37-3)28(38-4)14-25(20)35(32-22)16-26(36)23-15-30-17-31-23/h5-7,13-15,17-18H,8-12,16H2,1-4H3,(H,30,31).
What are the key properties of 2-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxyindazol-1-yl]-1-(1H-imidazol-5-yl)ethanone?
2-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxyindazol-1-yl]-1-(1H-imidazol-5-yl)ethanone has a molecular weight of 537.06 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxyindazol-1-yl]-1-(1H-imidazol-5-yl)ethanone is sourced from PubChem (CID 139654499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).