methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-pyridin-3-yl-1H-indole-2-carboxylate;pyridin-3-ylboronic acid

C32H34BBrN4O6 — CID 158556507

IUPACmethane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-pyridin-3-yl-1H-indole-2-carboxylate;pyridin-3-ylboronic acid
SMILESC.C.COC(=O)c1cc2ccc(-c3cccnc3)cc2[nH]1.COC(=O)c1cc2ccc(Br)cc2[nH]1.OB(O)c1cccnc1
InChIInChI=1S/C15H12N2O2.C10H8BrNO2.C5H6BNO2.2CH4/c1-19-15(18)14-8-11-5-4-10(7-13(11)17-14)12-3-2-6-16-9-12;1-14-10(13)9-4-6-2-3-7(11)5-8(6)12-9;8-6(9)5-2-1-3-7-4-5;;/h2-9,17H,1H3;2-5,12H,1H3;1-4,8-9H;2*1H4
InChIKeyHQJAFNRYLDBOTN-UHFFFAOYSA-N
MW661.36 g/mol
LogP5.77
Rot. Bonds4

About methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-pyridin-3-yl-1H-indole-2-carboxylate;pyridin-3-ylboronic acid

methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-pyridin-3-yl-1H-indole-2-carboxylate;pyridin-3-ylboronic acid (PubChem CID 158556507) has the molecular formula C32H34BBrN4O6 and a molecular weight of 661.36 g/mol. Its IUPAC name is methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-pyridin-3-yl-1H-indole-2-carboxylate;pyridin-3-ylboronic acid.

Molecular Properties

Compound Namemethane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-pyridin-3-yl-1H-indole-2-carboxylate;pyridin-3-ylboronic acid
PubChem CID158556507
Molecular FormulaC32H34BBrN4O6
Molecular Weight661.36 g/mol
Exact Mass660.18
IUPAC Namemethane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-pyridin-3-yl-1H-indole-2-carboxylate;pyridin-3-ylboronic acid
SMILESC.C.COC(=O)c1cc2ccc(-c3cccnc3)cc2[nH]1.COC(=O)c1cc2ccc(Br)cc2[nH]1.OB(O)c1cccnc1
InChIInChI=1S/C15H12N2O2.C10H8BrNO2.C5H6BNO2.2CH4/c1-19-15(18)14-8-11-5-4-10(7-13(11)17-14)12-3-2-6-16-9-12;1-14-10(13)9-4-6-2-3-7(11)5-8(6)12-9;8-6(9)5-2-1-3-7-4-5;;/h2-9,17H,1H3;2-5,12H,1H3;1-4,8-9H;2*1H4
InChIKeyHQJAFNRYLDBOTN-UHFFFAOYSA-N
XLogP5.77
TPSA150.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.36
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-pyridin-3-yl-1H-indole-2-carboxylate;pyridin-3-ylboronic acid 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 methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-pyridin-3-yl-1H-indole-2-carboxylate;pyridin-3-ylboronic acid?
The IUPAC name of methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-pyridin-3-yl-1H-indole-2-carboxylate;pyridin-3-ylboronic acid (CID 158556507) is methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-pyridin-3-yl-1H-indole-2-carboxylate;pyridin-3-ylboronic acid.
What is the SMILES notation for methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-pyridin-3-yl-1H-indole-2-carboxylate;pyridin-3-ylboronic acid?
The canonical SMILES for methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-pyridin-3-yl-1H-indole-2-carboxylate;pyridin-3-ylboronic acid is C.C.COC(=O)c1cc2ccc(-c3cccnc3)cc2[nH]1.COC(=O)c1cc2ccc(Br)cc2[nH]1.OB(O)c1cccnc1.
What is the InChIKey of methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-pyridin-3-yl-1H-indole-2-carboxylate;pyridin-3-ylboronic acid?
The InChIKey is HQJAFNRYLDBOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2.C10H8BrNO2.C5H6BNO2.2CH4/c1-19-15(18)14-8-11-5-4-10(7-13(11)17-14)12-3-2-6-16-9-12;1-14-10(13)9-4-6-2-3-7(11)5-8(6)12-9;8-6(9)5-2-1-3-7-4-5;;/h2-9,17H,1H3;2-5,12H,1H3;1-4,8-9H;2*1H4.
What are the key properties of methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-pyridin-3-yl-1H-indole-2-carboxylate;pyridin-3-ylboronic acid?
methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-pyridin-3-yl-1H-indole-2-carboxylate;pyridin-3-ylboronic acid has a molecular weight of 661.36 g/mol, XLogP of 5.77, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-pyridin-3-yl-1H-indole-2-carboxylate;pyridin-3-ylboronic acid is sourced from PubChem (CID 158556507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).