tert-butyl 2-[1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazol-6-yl]acetate

C22H25ClN2O2 — CID 118215931

IUPACtert-butyl 2-[1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazol-6-yl]acetate
SMILESCc1cccc(Cl)c1Cn1nc(C)c2ccc(CC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C22H25ClN2O2/c1-14-7-6-8-19(23)18(14)13-25-20-11-16(9-10-17(20)15(2)24-25)12-21(26)27-22(3,4)5/h6-11H,12-13H2,1-5H3
InChIKeyBEISZLMSPYVCQE-UHFFFAOYSA-N
MW384.91 g/mol
LogP5.24
Rot. Bonds4

About tert-butyl 2-[1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazol-6-yl]acetate

tert-butyl 2-[1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazol-6-yl]acetate (PubChem CID 118215931) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is tert-butyl 2-[1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazol-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazol-6-yl]acetate
PubChem CID118215931
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Nametert-butyl 2-[1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazol-6-yl]acetate
SMILESCc1cccc(Cl)c1Cn1nc(C)c2ccc(CC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C22H25ClN2O2/c1-14-7-6-8-19(23)18(14)13-25-20-11-16(9-10-17(20)15(2)24-25)12-21(26)27-22(3,4)5/h6-11H,12-13H2,1-5H3
InChIKeyBEISZLMSPYVCQE-UHFFFAOYSA-N
XLogP5.24
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.91
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2,6-dichlorobenzyl)-3-methyl-1H-indazole-6-yl]propionic acid
CID 57523219
2-[1-(2,6-dimethylbenzyl)-3-methyl-1H-indazole-6-yl]acetic acid
CID 60152008
2-[1-(2,6-dichlorobenzyl)-3-methyl-1H-indazole-6-yl]acetic acid
CID 60152151
2-[1-(2-chloro-6-methylbenzyl)-3-methyl-1H-indazole-6-yl]acetic acid
CID 60152152
2-[1-(2,6-dichlorobenzyl)-3-ethyl-1H-indazole-6-yl]acetic acid
CID 60152154
3-[1-(2-chloro-6-cyanobenzyl)-3-methyl-1H-indazole-6-yl]propionic acid
CID 68183793
4-[1-[(2,6-Dichlorophenyl)methyl]-3-methylindazol-6-yl]butanoic acid
CID 68183800
2-[1-[(2-Chloro-6-fluorophenyl)methyl]-3-methylindazol-6-yl]acetic acid
CID 68183974
2-[1-(2-chloro-6-cyanobenzyl)-3-methyl-1H-indazole-6-yl]acetic acid
CID 68183975
2-[1-[(2,6-Dichlorophenyl)methyl]-3-methylindazol-6-yl]propanoic acid
CID 68183978
2-[1-[(2,6-Dichlorophenyl)methyl]-3-methylindazol-6-yl]-2-hydroxyacetic acid
CID 68184285
2-[1-[(2,6-Dimethylphenyl)methyl]-3-ethylindazol-6-yl]acetic acid
CID 68184290

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazol-6-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazol-6-yl]acetate (CID 118215931) is tert-butyl 2-[1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazol-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazol-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazol-6-yl]acetate is Cc1cccc(Cl)c1Cn1nc(C)c2ccc(CC(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl 2-[1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazol-6-yl]acetate?
The InChIKey is BEISZLMSPYVCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-14-7-6-8-19(23)18(14)13-25-20-11-16(9-10-17(20)15(2)24-25)12-21(26)27-22(3,4)5/h6-11H,12-13H2,1-5H3.
What are the key properties of tert-butyl 2-[1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazol-6-yl]acetate?
tert-butyl 2-[1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazol-6-yl]acetate has a molecular weight of 384.91 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[(2-chloro-6-methylphenyl)methyl]-3-methylindazol-6-yl]acetate is sourced from PubChem (CID 118215931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).