methyl 4-[(3-methylindazol-2-yl)methyl]cyclohexane-1-carboxylate

C17H22N2O2 — CID 172581582

IUPACmethyl 4-[(3-methylindazol-2-yl)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Cn2nc3ccccc3c2C)CC1
InChIInChI=1S/C17H22N2O2/c1-12-15-5-3-4-6-16(15)18-19(12)11-13-7-9-14(10-8-13)17(20)21-2/h3-6,13-14H,7-11H2,1-2H3
InChIKeyKISQBMBDCYAFKI-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.32
Rot. Bonds3

About methyl 4-[(3-methylindazol-2-yl)methyl]cyclohexane-1-carboxylate

methyl 4-[(3-methylindazol-2-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 172581582) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl 4-[(3-methylindazol-2-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-methylindazol-2-yl)methyl]cyclohexane-1-carboxylate
PubChem CID172581582
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Namemethyl 4-[(3-methylindazol-2-yl)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Cn2nc3ccccc3c2C)CC1
InChIInChI=1S/C17H22N2O2/c1-12-15-5-3-4-6-16(15)18-19(12)11-13-7-9-14(10-8-13)17(20)21-2/h3-6,13-14H,7-11H2,1-2H3
InChIKeyKISQBMBDCYAFKI-UHFFFAOYSA-N
XLogP3.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-5-[(3S)-2-[4-[(3-methylindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 172581608
2-(cyclopropylmethyl)-3,6-dimethylindazole;ethane
CID 176566562
lithium;4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid;methyl 4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxylate;hydroxide
CID 158566763
methyl 1-(2-methylquinolin-4-yl)pyrrolidine-3-carboxylate
CID 78983917
methyl 1-(2,1-benzothiazol-3-yl)piperidine-4-carboxylate
CID 63372924
N-(3,5-dimethoxyphenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide
CID 4905241
methyl 1-[(2,6-dimethylphenyl)methyl]piperidine-4-carboxylate
CID 78997161
methyl 1-(2-methylquinolin-4-yl)piperidine-3-carboxylate
CID 115538397
methyl 1-(anthracen-9-ylmethyl)piperidine-4-carboxylate
CID 100969336
methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate
CID 51153821
N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide
CID 124847352
(2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid
CID 7660498

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methylindazol-2-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(3-methylindazol-2-yl)methyl]cyclohexane-1-carboxylate (CID 172581582) is methyl 4-[(3-methylindazol-2-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(3-methylindazol-2-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(3-methylindazol-2-yl)methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(Cn2nc3ccccc3c2C)CC1.
What is the InChIKey of methyl 4-[(3-methylindazol-2-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is KISQBMBDCYAFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12-15-5-3-4-6-16(15)18-19(12)11-13-7-9-14(10-8-13)17(20)21-2/h3-6,13-14H,7-11H2,1-2H3.
What are the key properties of methyl 4-[(3-methylindazol-2-yl)methyl]cyclohexane-1-carboxylate?
methyl 4-[(3-methylindazol-2-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methylindazol-2-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 172581582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).