6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid

C16H18N2O4 — CID 163396282

IUPAC6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid
SMILESCOc1cc2nn([C@@H]3CCC(=O)C[C@H]3C)cc2cc1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-9-5-11(19)3-4-14(9)18-8-10-6-12(16(20)21)15(22-2)7-13(10)17-18/h6-9,14H,3-5H2,1-2H3,(H,20,21)/t9-,14-/m1/s1
InChIKeyPWBPZOHWTNERNT-YMTOWFKASA-N
MW302.33 g/mol
LogP2.67
Rot. Bonds3

About 6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid

6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid (PubChem CID 163396282) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid
PubChem CID163396282
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid
SMILESCOc1cc2nn([C@@H]3CCC(=O)C[C@H]3C)cc2cc1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-9-5-11(19)3-4-14(9)18-8-10-6-12(16(20)21)15(22-2)7-13(10)17-18/h6-9,14H,3-5H2,1-2H3,(H,20,21)/t9-,14-/m1/s1
InChIKeyPWBPZOHWTNERNT-YMTOWFKASA-N
XLogP2.67
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid?
The IUPAC name of 6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid (CID 163396282) is 6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid.
What is the SMILES notation for 6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid?
The canonical SMILES for 6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid is COc1cc2nn([C@@H]3CCC(=O)C[C@H]3C)cc2cc1C(=O)O.
What is the InChIKey of 6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid?
The InChIKey is PWBPZOHWTNERNT-YMTOWFKASA-N. The full InChI is InChI=1S/C16H18N2O4/c1-9-5-11(19)3-4-14(9)18-8-10-6-12(16(20)21)15(22-2)7-13(10)17-18/h6-9,14H,3-5H2,1-2H3,(H,20,21)/t9-,14-/m1/s1.
What are the key properties of 6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid?
6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxylic acid is sourced from PubChem (CID 163396282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).