methyl 2-[3-[5-(3-cyclohexylpropoxy)-2-fluorophenyl]-7-methylindazol-1-yl]acetate

C26H31FN2O3 — CID 73388400

IUPACmethyl 2-[3-[5-(3-cyclohexylpropoxy)-2-fluorophenyl]-7-methylindazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2cc(OCCCC3CCCCC3)ccc2F)c2cccc(C)c21
InChIInChI=1S/C26H31FN2O3/c1-18-8-6-12-21-25(28-29(26(18)21)17-24(30)31-2)22-16-20(13-14-23(22)27)32-15-7-11-19-9-4-3-5-10-19/h6,8,12-14,16,19H,3-5,7,9-11,15,17H2,1-2H3
InChIKeyHTSRYWALPSMLKF-UHFFFAOYSA-N
MW438.54 g/mol
LogP6.06
Rot. Bonds8

About methyl 2-[3-[5-(3-cyclohexylpropoxy)-2-fluorophenyl]-7-methylindazol-1-yl]acetate

methyl 2-[3-[5-(3-cyclohexylpropoxy)-2-fluorophenyl]-7-methylindazol-1-yl]acetate (PubChem CID 73388400) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is methyl 2-[3-[5-(3-cyclohexylpropoxy)-2-fluorophenyl]-7-methylindazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[5-(3-cyclohexylpropoxy)-2-fluorophenyl]-7-methylindazol-1-yl]acetate
PubChem CID73388400
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Namemethyl 2-[3-[5-(3-cyclohexylpropoxy)-2-fluorophenyl]-7-methylindazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2cc(OCCCC3CCCCC3)ccc2F)c2cccc(C)c21
InChIInChI=1S/C26H31FN2O3/c1-18-8-6-12-21-25(28-29(26(18)21)17-24(30)31-2)22-16-20(13-14-23(22)27)32-15-7-11-19-9-4-3-5-10-19/h6,8,12-14,16,19H,3-5,7,9-11,15,17H2,1-2H3
InChIKeyHTSRYWALPSMLKF-UHFFFAOYSA-N
XLogP6.06
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3-bromo-2-pyridinyl)methyl]-3-phenylindazole;3-[5-(3-cyclohexylpropoxy)-2-fluorophenyl]-7-methyl-1-[(2-methyltetrazol-5-yl)methyl]indazole;1-(2-methyl-3-pyridinyl)-3-phenylindazole;2-[(3-phenylindazol-1-yl)methyl]-1,3-thiazole;5-[(3-phenylindazol-1-yl)methyl]-1,3-thiazole
CID 157237818
3-[3-(3-cyclohexylpropoxy)-N-(2-methyl-4-phenylmethoxyphenyl)anilino]propanoic acid
CID 146295940
methyl 2-[2-fluoro-4-[3-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetate
CID 165404534
(2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949623
1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxylic acid
CID 68967350
methyl 2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetate
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[4-(2-cyclohexylethoxy)-2-fluorophenyl]borane
CID 88897052
4-(2-cyclobutylethoxy)-2-methylbenzoic acid
CID 106200438
3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121329
2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol
CID 54421133
3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[5-(3-cyclohexylpropoxy)-2-fluorophenyl]-7-methylindazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[5-(3-cyclohexylpropoxy)-2-fluorophenyl]-7-methylindazol-1-yl]acetate (CID 73388400) is methyl 2-[3-[5-(3-cyclohexylpropoxy)-2-fluorophenyl]-7-methylindazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[5-(3-cyclohexylpropoxy)-2-fluorophenyl]-7-methylindazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[5-(3-cyclohexylpropoxy)-2-fluorophenyl]-7-methylindazol-1-yl]acetate is COC(=O)Cn1nc(-c2cc(OCCCC3CCCCC3)ccc2F)c2cccc(C)c21.
What is the InChIKey of methyl 2-[3-[5-(3-cyclohexylpropoxy)-2-fluorophenyl]-7-methylindazol-1-yl]acetate?
The InChIKey is HTSRYWALPSMLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O3/c1-18-8-6-12-21-25(28-29(26(18)21)17-24(30)31-2)22-16-20(13-14-23(22)27)32-15-7-11-19-9-4-3-5-10-19/h6,8,12-14,16,19H,3-5,7,9-11,15,17H2,1-2H3.
What are the key properties of methyl 2-[3-[5-(3-cyclohexylpropoxy)-2-fluorophenyl]-7-methylindazol-1-yl]acetate?
methyl 2-[3-[5-(3-cyclohexylpropoxy)-2-fluorophenyl]-7-methylindazol-1-yl]acetate has a molecular weight of 438.54 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[5-(3-cyclohexylpropoxy)-2-fluorophenyl]-7-methylindazol-1-yl]acetate is sourced from PubChem (CID 73388400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).