(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl) 1-(cyclohexylmethyl)indazole-3-carboxylate

C22H30N2O4 — CID 132584892

IUPAC(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl) 1-(cyclohexylmethyl)indazole-3-carboxylate
SMILESCOC(=O)C(OC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(C)(C)C
InChIInChI=1S/C22H30N2O4/c1-22(2,3)19(21(26)27-4)28-20(25)18-16-12-8-9-13-17(16)24(23-18)14-15-10-6-5-7-11-15/h8-9,12-13,15,19H,5-7,10-11,14H2,1-4H3
InChIKeySUEOBRAXHJBVGY-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.36
Rot. Bonds5

About (1-methoxy-3,3-dimethyl-1-oxobutan-2-yl) 1-(cyclohexylmethyl)indazole-3-carboxylate

(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl) 1-(cyclohexylmethyl)indazole-3-carboxylate (PubChem CID 132584892) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is (1-methoxy-3,3-dimethyl-1-oxobutan-2-yl) 1-(cyclohexylmethyl)indazole-3-carboxylate.

Molecular Properties

Compound Name(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl) 1-(cyclohexylmethyl)indazole-3-carboxylate
PubChem CID132584892
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl) 1-(cyclohexylmethyl)indazole-3-carboxylate
SMILESCOC(=O)C(OC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(C)(C)C
InChIInChI=1S/C22H30N2O4/c1-22(2,3)19(21(26)27-4)28-20(25)18-16-12-8-9-13-17(16)24(23-18)14-15-10-6-5-7-11-15/h8-9,12-13,15,19H,5-7,10-11,14H2,1-4H3
InChIKeySUEOBRAXHJBVGY-UHFFFAOYSA-N
XLogP4.36
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methoxy-3,3-dimethyl-1-oxobutan-2-yl) 1-(cyclohexylmethyl)indazole-3-carboxylate?
The IUPAC name of (1-methoxy-3,3-dimethyl-1-oxobutan-2-yl) 1-(cyclohexylmethyl)indazole-3-carboxylate (CID 132584892) is (1-methoxy-3,3-dimethyl-1-oxobutan-2-yl) 1-(cyclohexylmethyl)indazole-3-carboxylate.
What is the SMILES notation for (1-methoxy-3,3-dimethyl-1-oxobutan-2-yl) 1-(cyclohexylmethyl)indazole-3-carboxylate?
The canonical SMILES for (1-methoxy-3,3-dimethyl-1-oxobutan-2-yl) 1-(cyclohexylmethyl)indazole-3-carboxylate is COC(=O)C(OC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(C)(C)C.
What is the InChIKey of (1-methoxy-3,3-dimethyl-1-oxobutan-2-yl) 1-(cyclohexylmethyl)indazole-3-carboxylate?
The InChIKey is SUEOBRAXHJBVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-22(2,3)19(21(26)27-4)28-20(25)18-16-12-8-9-13-17(16)24(23-18)14-15-10-6-5-7-11-15/h8-9,12-13,15,19H,5-7,10-11,14H2,1-4H3.
What are the key properties of (1-methoxy-3,3-dimethyl-1-oxobutan-2-yl) 1-(cyclohexylmethyl)indazole-3-carboxylate?
(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl) 1-(cyclohexylmethyl)indazole-3-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-3,3-dimethyl-1-oxobutan-2-yl) 1-(cyclohexylmethyl)indazole-3-carboxylate is sourced from PubChem (CID 132584892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).