methyl 1-butylindazole-6-carboxylate

C13H16N2O2 — CID 21086132

IUPACmethyl 1-butylindazole-6-carboxylate
SMILESCCCCn1ncc2ccc(C(=O)OC)cc21
InChIInChI=1S/C13H16N2O2/c1-3-4-7-15-12-8-10(13(16)17-2)5-6-11(12)9-14-15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyAWHXODRFJXOWTN-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.62
Rot. Bonds4

About methyl 1-butylindazole-6-carboxylate

methyl 1-butylindazole-6-carboxylate (PubChem CID 21086132) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 1-butylindazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-butylindazole-6-carboxylate
PubChem CID21086132
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namemethyl 1-butylindazole-6-carboxylate
SMILESCCCCn1ncc2ccc(C(=O)OC)cc21
InChIInChI=1S/C13H16N2O2/c1-3-4-7-15-12-8-10(13(16)17-2)5-6-11(12)9-14-15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyAWHXODRFJXOWTN-UHFFFAOYSA-N
XLogP2.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-butylindazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-butylindazole-6-carboxylate?
The IUPAC name of methyl 1-butylindazole-6-carboxylate (CID 21086132) is methyl 1-butylindazole-6-carboxylate.
What is the SMILES notation for methyl 1-butylindazole-6-carboxylate?
The canonical SMILES for methyl 1-butylindazole-6-carboxylate is CCCCn1ncc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 1-butylindazole-6-carboxylate?
The InChIKey is AWHXODRFJXOWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-4-7-15-12-8-10(13(16)17-2)5-6-11(12)9-14-15/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of methyl 1-butylindazole-6-carboxylate?
methyl 1-butylindazole-6-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butylindazole-6-carboxylate is sourced from PubChem (CID 21086132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).