2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one

C23H27ClN4O2 — CID 134807876

IUPAC2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)C(C)(C)Oc2nn(Cc3cccc(Cl)c3)c3ccccc23)CC1
InChIInChI=1S/C23H27ClN4O2/c1-23(2,22(29)27-13-11-26(3)12-14-27)30-21-19-9-4-5-10-20(19)28(25-21)16-17-7-6-8-18(24)15-17/h4-10,15H,11-14,16H2,1-3H3
InChIKeyQMGUNHRURVHNRT-UHFFFAOYSA-N
MW426.95 g/mol
LogP3.67
Rot. Bonds5

About 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one

2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 134807876) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID134807876
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)C(C)(C)Oc2nn(Cc3cccc(Cl)c3)c3ccccc23)CC1
InChIInChI=1S/C23H27ClN4O2/c1-23(2,22(29)27-13-11-26(3)12-14-27)30-21-19-9-4-5-10-20(19)28(25-21)16-17-7-6-8-18(24)15-17/h4-10,15H,11-14,16H2,1-3H3
InChIKeyQMGUNHRURVHNRT-UHFFFAOYSA-N
XLogP3.67
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

(3-Chloro-2-fluorophenyl)-[3-(3-piperidin-1-ylpropoxy)indazol-1-yl]methanone
CID 153979973
2-[5-Fluoro-1-(2-fluorophenyl)indazol-3-yl]oxy-1-morpholin-4-ylethanone
CID 127047643
2-[5-Fluoro-1-(2-fluorophenyl)indazol-3-yl]oxy-1-morpholin-4-ylpropan-1-one
CID 127047644
1H-Indazole, 1-(o-chlorobenzyl)-3-(3-(dimethylamino)propoxy)-, monohydrochloride
CID 200437
2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-N-[2-(dimethylamino)ethyl]-2-methylpropanamide
CID 134808475
1H-Indazole, 1-benzyl-5-chloro-3-(3-(dimethylamino)propoxy)-, monohydrochloride
CID 198816
1H-Indazole, 1-(p-chlorobenzyl)-3-(3-(dimethylamino)propoxy)-, monohydrochloride
CID 198938
1H-Indazole, 1-benzyl-5-chloro-3-(2-(dimethylamino)ethoxy)-, monohydrochloride
CID 199621
1H-Indazole, 1-(p-chlorobenzyl)-3-(2-(dimethylamino)ethoxy)-, monohydrochloride
CID 200253
1H-Indazole, 1-butyl-5-chloro-3-(2-(dimethylamino)ethoxy)-, monohydrochloride
CID 200257
1H-Indazole, 1-benzyl-6-chloro-3-(2-(dimethylamino)ethoxy)-, monohydrochloride
CID 200261
1H-Indazole, 5-chloro-3-(2-(dimethylamino)ethoxy)-1-(p-methoxybenzyl)-, monohydrochloride
CID 200419

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one (CID 134807876) is 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(C(=O)C(C)(C)Oc2nn(Cc3cccc(Cl)c3)c3ccccc23)CC1.
What is the InChIKey of 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is QMGUNHRURVHNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-23(2,22(29)27-13-11-26(3)12-14-27)30-21-19-9-4-5-10-20(19)28(25-21)16-17-7-6-8-18(24)15-17/h4-10,15H,11-14,16H2,1-3H3.
What are the key properties of 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 426.95 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 134807876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).