2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-1-one

C24H29ClN4O3 — CID 134809171

IUPAC2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)(Oc1nn(Cc2cccc(Cl)c2)c2ccccc12)C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C24H29ClN4O3/c1-24(2,23(31)28-12-10-27(11-13-28)14-15-30)32-22-20-8-3-4-9-21(20)29(26-22)17-18-6-5-7-19(25)16-18/h3-9,16,30H,10-15,17H2,1-2H3
InChIKeyYMKJOOCLZXMZHM-UHFFFAOYSA-N
MW456.97 g/mol
LogP3.03
Rot. Bonds7

About 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-1-one

2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 134809171) has the molecular formula C24H29ClN4O3 and a molecular weight of 456.97 g/mol. Its IUPAC name is 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-1-one
PubChem CID134809171
Molecular FormulaC24H29ClN4O3
Molecular Weight456.97 g/mol
Exact Mass456.19
IUPAC Name2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)(Oc1nn(Cc2cccc(Cl)c2)c2ccccc12)C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C24H29ClN4O3/c1-24(2,23(31)28-12-10-27(11-13-28)14-15-30)32-22-20-8-3-4-9-21(20)29(26-22)17-18-6-5-7-19(25)16-18/h3-9,16,30H,10-15,17H2,1-2H3
InChIKeyYMKJOOCLZXMZHM-UHFFFAOYSA-N
XLogP3.03
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-1-one (CID 134809171) is 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-1-one is CC(C)(Oc1nn(Cc2cccc(Cl)c2)c2ccccc12)C(=O)N1CCN(CCO)CC1.
What is the InChIKey of 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is YMKJOOCLZXMZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O3/c1-24(2,23(31)28-12-10-27(11-13-28)14-15-30)32-22-20-8-3-4-9-21(20)29(26-22)17-18-6-5-7-19(25)16-18/h3-9,16,30H,10-15,17H2,1-2H3.
What are the key properties of 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-1-one?
2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 456.97 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 134809171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).