methyl 2-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxyindazole-5-carboxylate

C17H22N2O4 — CID 163396417

IUPACmethyl 2-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxyindazole-5-carboxylate
SMILESCOC(=O)c1cc2cn([C@H]3CCC[C@](C)(O)C3)nc2cc1OC
InChIInChI=1S/C17H22N2O4/c1-17(21)6-4-5-12(9-17)19-10-11-7-13(16(20)23-3)15(22-2)8-14(11)18-19/h7-8,10,12,21H,4-6,9H2,1-3H3/t12-,17-/m0/s1
InChIKeyHUHZUSWFXQLETI-SJCJKPOMSA-N
MW318.37 g/mol
LogP2.70
Rot. Bonds3

About methyl 2-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxyindazole-5-carboxylate

methyl 2-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxyindazole-5-carboxylate (PubChem CID 163396417) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 2-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxyindazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxyindazole-5-carboxylate
PubChem CID163396417
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl 2-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxyindazole-5-carboxylate
SMILESCOC(=O)c1cc2cn([C@H]3CCC[C@](C)(O)C3)nc2cc1OC
InChIInChI=1S/C17H22N2O4/c1-17(21)6-4-5-12(9-17)19-10-11-7-13(16(20)23-3)15(22-2)8-14(11)18-19/h7-8,10,12,21H,4-6,9H2,1-3H3/t12-,17-/m0/s1
InChIKeyHUHZUSWFXQLETI-SJCJKPOMSA-N
XLogP2.70
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1R,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylindazole-5-carboxamide
CID 171034189
2-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylindazole-5-carboxamide
CID 163396346
tert-butyl N-[4-(5-bromo-6-methoxyindazol-2-yl)cyclohexyl]-N-methylcarbamate;methyl 6-methoxy-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]indazole-5-carboxylate
CID 175927197
4-(5-bromo-6-methoxyindazol-2-yl)-1,3-dimethylcyclohexan-1-ol
CID 167108653
ethane;methoxymethylbenzene;methyl 2-cyclohexyl-6-propan-2-yloxyindazole-5-carboxylate
CID 166472245
methyl 6-[(4-methoxyphenyl)methoxy]-2-(oxan-4-yl)indazole-5-carboxylate
CID 155438450
methyl 2-cyclopentylindazole-6-carboxylate
CID 54059647
2-[3-(2-hydroxypropan-2-yl)cyclobutyl]-6-methoxyindazole-5-carboxamide
CID 175556077
methyl N-[4-(5-bromo-6-methoxyindazol-2-yl)cyclohexyl]-N-methylcarbamate
CID 169132481
6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid
CID 163396282
N-(2-cyclohexyl-6-methoxyindazol-5-yl)-2,3-difluorobenzamide;ethane
CID 155751873
lithium;6-methoxy-2-(1-methyl-2-oxo-4-oxa-1-azaspiro[5.5]undecan-9-yl)indazole-5-carboxylic acid;hydroxide
CID 172739286

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxyindazole-5-carboxylate?
The IUPAC name of methyl 2-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxyindazole-5-carboxylate (CID 163396417) is methyl 2-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxyindazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxyindazole-5-carboxylate?
The canonical SMILES for methyl 2-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxyindazole-5-carboxylate is COC(=O)c1cc2cn([C@H]3CCC[C@](C)(O)C3)nc2cc1OC.
What is the InChIKey of methyl 2-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxyindazole-5-carboxylate?
The InChIKey is HUHZUSWFXQLETI-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(21)6-4-5-12(9-17)19-10-11-7-13(16(20)23-3)15(22-2)8-14(11)18-19/h7-8,10,12,21H,4-6,9H2,1-3H3/t12-,17-/m0/s1.
What are the key properties of methyl 2-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxyindazole-5-carboxylate?
methyl 2-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxyindazole-5-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxyindazole-5-carboxylate is sourced from PubChem (CID 163396417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).