methyl 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexanoate

C23H27FN2O2 — CID 59251058

IUPACmethyl 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexanoate
SMILESCOC(=O)C(C)(C)C(CC(C)C)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C23H27FN2O2/c1-15(2)12-20(23(3,4)22(27)28-5)16-6-11-21-17(13-16)14-25-26(21)19-9-7-18(24)8-10-19/h6-11,13-15,20H,12H2,1-5H3
InChIKeyTZLFRLVVHGIDRQ-UHFFFAOYSA-N
MW382.48 g/mol
LogP5.49
Rot. Bonds6

About methyl 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexanoate

methyl 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexanoate (PubChem CID 59251058) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is methyl 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexanoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexanoate
PubChem CID59251058
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Namemethyl 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexanoate
SMILESCOC(=O)C(C)(C)C(CC(C)C)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C23H27FN2O2/c1-15(2)12-20(23(3,4)22(27)28-5)16-6-11-21-17(13-16)14-25-26(21)19-9-7-18(24)8-10-19/h6-11,13-15,20H,12H2,1-5H3
InChIKeyTZLFRLVVHGIDRQ-UHFFFAOYSA-N
XLogP5.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-phenylacetamide
CID 59251049
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3,3-dimethylbutanamide
CID 59251088
N-[[1-(4-fluorophenyl)indazol-5-yl]methyl]-2,2-dimethylpentanamide
CID 45273570
trans-(1S,2S)-2-[4-[4-fluoro-3-methyl-1-(4-methylphenyl)indazol-6-yl]phenyl]cyclopropane-1-carboxylic acid
CID 137657813
N-[[1-(4-fluorophenyl)indazol-5-yl]methyl]-N-methyl-2-propylpentanamide
CID 45269254
(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 90681548
Acetic acid, (p-(2H-indazol-2-yl)phenyl)-
CID 54725
Butyric acid, 4-(p-(2H-indazol-2-yl)phenyl)-
CID 54727
Butyric acid, 2-(p-(2H-indazol-2-yl)phenyl)-
CID 54728
2-Butanone, 3-(p-(2H-indazol-2-yl)phenyl)-
CID 54729
Propionic acid, 2-(p-(2H-indazol-2-yl)phenyl)-
CID 157365
Propionic acid, 2-(p-(2H-indazol-2-yl)phenyl)-, ethyl ester
CID 3067327

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexanoate?
The IUPAC name of methyl 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexanoate (CID 59251058) is methyl 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexanoate.
What is the SMILES notation for methyl 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexanoate?
The canonical SMILES for methyl 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexanoate is COC(=O)C(C)(C)C(CC(C)C)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexanoate?
The InChIKey is TZLFRLVVHGIDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-15(2)12-20(23(3,4)22(27)28-5)16-6-11-21-17(13-16)14-25-26(21)19-9-7-18(24)8-10-19/h6-11,13-15,20H,12H2,1-5H3.
What are the key properties of methyl 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexanoate?
methyl 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexanoate has a molecular weight of 382.48 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexanoate is sourced from PubChem (CID 59251058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).