methyl 3-bromo-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 3-fluoro-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 1-(3-methoxypropyl)indazole-6-carboxylate

C39H46BrFN6O9 — CID 159560806

IUPACmethyl 3-bromo-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 3-fluoro-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 1-(3-methoxypropyl)indazole-6-carboxylate
SMILESCOCCCn1nc(Br)c2ccc(C(=O)OC)cc21.COCCCn1nc(F)c2ccc(C(=O)OC)cc21.COCCCn1ncc2ccc(C(=O)OC)cc21
InChIInChI=1S/C13H15BrN2O3.C13H15FN2O3.C13H16N2O3/c2*1-18-7-3-6-16-11-8-9(13(17)19-2)4-5-10(11)12(14)15-16;1-17-7-3-6-15-12-8-10(13(16)18-2)4-5-11(12)9-14-15/h2*4-5,8H,3,6-7H2,1-2H3;4-5,8-9H,3,6-7H2,1-2H3
InChIKeyMGPAVJWKMDUUPX-UHFFFAOYSA-N
MW841.73 g/mol
LogP6.48
Rot. Bonds15

About methyl 3-bromo-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 3-fluoro-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 1-(3-methoxypropyl)indazole-6-carboxylate

methyl 3-bromo-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 3-fluoro-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 1-(3-methoxypropyl)indazole-6-carboxylate (PubChem CID 159560806) has the molecular formula C39H46BrFN6O9 and a molecular weight of 841.73 g/mol. Its IUPAC name is methyl 3-bromo-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 3-fluoro-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 1-(3-methoxypropyl)indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 3-fluoro-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 1-(3-methoxypropyl)indazole-6-carboxylate
PubChem CID159560806
Molecular FormulaC39H46BrFN6O9
Molecular Weight841.73 g/mol
Exact Mass840.25
IUPAC Namemethyl 3-bromo-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 3-fluoro-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 1-(3-methoxypropyl)indazole-6-carboxylate
SMILESCOCCCn1nc(Br)c2ccc(C(=O)OC)cc21.COCCCn1nc(F)c2ccc(C(=O)OC)cc21.COCCCn1ncc2ccc(C(=O)OC)cc21
InChIInChI=1S/C13H15BrN2O3.C13H15FN2O3.C13H16N2O3/c2*1-18-7-3-6-16-11-8-9(13(17)19-2)4-5-10(11)12(14)15-16;1-17-7-3-6-15-12-8-10(13(16)18-2)4-5-11(12)9-14-15/h2*4-5,8H,3,6-7H2,1-2H3;4-5,8-9H,3,6-7H2,1-2H3
InChIKeyMGPAVJWKMDUUPX-UHFFFAOYSA-N
XLogP6.48
TPSA160.05 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.73
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-bromo-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 3-fluoro-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 1-(3-methoxypropyl)indazole-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

Related Compounds

methyl 3-bromo-1-[(4-methoxyphenyl)methyl]indazole-6-carboxylate
CID 175654005
1-(3-methoxypropyl)-6-methylindazole
CID 66596206
6-iodo-1-(4-methoxybutyl)indazole
CID 104650837
methyl 1-(pyridin-3-ylmethyl)indazole-6-carboxylate
CID 169187998
methyl 3-bromo-1-methylindazole-6-carboxylate;methyl pyridine-3-carboxylate
CID 175951142
3-bromo-4-iodo-1-(3-methoxypropyl)indazole-6-carboxylic acid
CID 141395757
methyl 1-(3-methoxypropyl)indazole-3-carboxylate
CID 68501253
methyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate
CID 67494639
methyl 2-bromo-1-methylindole-6-carboxylate
CID 131471893
methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 164580306
N-(3-methoxypropyl)-2-(6-methylindazol-1-yl)acetamide
CID 22509905
methyl 8-fluoronaphthalene-2-carboxylate
CID 133084151

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 3-fluoro-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 1-(3-methoxypropyl)indazole-6-carboxylate?
The IUPAC name of methyl 3-bromo-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 3-fluoro-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 1-(3-methoxypropyl)indazole-6-carboxylate (CID 159560806) is methyl 3-bromo-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 3-fluoro-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 1-(3-methoxypropyl)indazole-6-carboxylate.
What is the SMILES notation for methyl 3-bromo-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 3-fluoro-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 1-(3-methoxypropyl)indazole-6-carboxylate?
The canonical SMILES for methyl 3-bromo-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 3-fluoro-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 1-(3-methoxypropyl)indazole-6-carboxylate is COCCCn1nc(Br)c2ccc(C(=O)OC)cc21.COCCCn1nc(F)c2ccc(C(=O)OC)cc21.COCCCn1ncc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 3-bromo-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 3-fluoro-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 1-(3-methoxypropyl)indazole-6-carboxylate?
The InChIKey is MGPAVJWKMDUUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3.C13H15FN2O3.C13H16N2O3/c2*1-18-7-3-6-16-11-8-9(13(17)19-2)4-5-10(11)12(14)15-16;1-17-7-3-6-15-12-8-10(13(16)18-2)4-5-11(12)9-14-15/h2*4-5,8H,3,6-7H2,1-2H3;4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of methyl 3-bromo-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 3-fluoro-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 1-(3-methoxypropyl)indazole-6-carboxylate?
methyl 3-bromo-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 3-fluoro-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 1-(3-methoxypropyl)indazole-6-carboxylate has a molecular weight of 841.73 g/mol, XLogP of 6.48, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 3-fluoro-1-(3-methoxypropyl)indazole-6-carboxylate;methyl 1-(3-methoxypropyl)indazole-6-carboxylate is sourced from PubChem (CID 159560806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).