methyl 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylate

C17H20N2O2 — CID 54264252

IUPACmethyl 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylate
SMILESCCc1nn(C2C=CCCC2)c2cc(C(=O)OC)ccc12
InChIInChI=1S/C17H20N2O2/c1-3-15-14-10-9-12(17(20)21-2)11-16(14)19(18-15)13-7-5-4-6-8-13/h5,7,9-11,13H,3-4,6,8H2,1-2H3
InChIKeyRFQHVMXJFCDIHI-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.67
Rot. Bonds3

About methyl 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylate

methyl 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylate (PubChem CID 54264252) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylate
PubChem CID54264252
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namemethyl 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylate
SMILESCCc1nn(C2C=CCCC2)c2cc(C(=O)OC)ccc12
InChIInChI=1S/C17H20N2O2/c1-3-15-14-10-9-12(17(20)21-2)11-16(14)19(18-15)13-7-5-4-6-8-13/h5,7,9-11,13H,3-4,6,8H2,1-2H3
InChIKeyRFQHVMXJFCDIHI-UHFFFAOYSA-N
XLogP3.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylate?
The IUPAC name of methyl 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylate (CID 54264252) is methyl 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylate.
What is the SMILES notation for methyl 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylate?
The canonical SMILES for methyl 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylate is CCc1nn(C2C=CCCC2)c2cc(C(=O)OC)ccc12.
What is the InChIKey of methyl 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylate?
The InChIKey is RFQHVMXJFCDIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-3-15-14-10-9-12(17(20)21-2)11-16(14)19(18-15)13-7-5-4-6-8-13/h5,7,9-11,13H,3-4,6,8H2,1-2H3.
What are the key properties of methyl 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylate?
methyl 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclohex-2-en-1-yl-3-ethylindazole-6-carboxylate is sourced from PubChem (CID 54264252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).