[6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol

C31H30Br3N5O4 — CID 159499191

IUPAC[6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol
SMILESCCOc1cc(Br)cc2c1C=NC2.CCOc1cc(Br)cc2c1cnn2-c1cccc(CO)n1.OCc1cccc(Br)n1
InChIInChI=1S/C15H14BrN3O2.C10H10BrNO.C6H6BrNO/c1-2-21-14-7-10(16)6-13-12(14)8-17-19(13)15-5-3-4-11(9-20)18-15;1-2-13-10-4-8(11)3-7-5-12-6-9(7)10;7-6-3-1-2-5(4-9)8-6/h3-8,20H,2,9H2,1H3;3-4,6H,2,5H2,1H3;1-3,9H,4H2
InChIKeyLZEAALZXAIWALU-UHFFFAOYSA-N
MW776.32 g/mol
LogP7.19
Rot. Bonds7

About [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol

[6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol (PubChem CID 159499191) has the molecular formula C31H30Br3N5O4 and a molecular weight of 776.32 g/mol. Its IUPAC name is [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol.

Molecular Properties

Compound Name[6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol
PubChem CID159499191
Molecular FormulaC31H30Br3N5O4
Molecular Weight776.32 g/mol
Exact Mass772.98
IUPAC Name[6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol
SMILESCCOc1cc(Br)cc2c1C=NC2.CCOc1cc(Br)cc2c1cnn2-c1cccc(CO)n1.OCc1cccc(Br)n1
InChIInChI=1S/C15H14BrN3O2.C10H10BrNO.C6H6BrNO/c1-2-21-14-7-10(16)6-13-12(14)8-17-19(13)15-5-3-4-11(9-20)18-15;1-2-13-10-4-8(11)3-7-5-12-6-9(7)10;7-6-3-1-2-5(4-9)8-6/h3-8,20H,2,9H2,1H3;3-4,6H,2,5H2,1H3;1-3,9H,4H2
InChIKeyLZEAALZXAIWALU-UHFFFAOYSA-N
XLogP7.19
TPSA114.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.32
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

US10577367, Example 439
CID 118663812
US10577367, Example 440
CID 118664451
3-Fluoro-4-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methoxyethoxy)indazol-6-yl]-2-pyridinyl]butan-1-ol
CID 130249714
[6-[6-[6-(2-Fluorobutyl)-2-pyridinyl]-4-(2-methoxyethoxy)indazol-1-yl]-2-pyridinyl]methanol
CID 145002506
[6-[6-Bromo-4-(2,2-difluoroethoxy)indazol-1-yl]pyridin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 153693165
6-[6-Bromo-4-[2-(methylsulfonyl)ethoxy]-1h-indazol-1-yl]-2-pyridinemethanol
CID 118663650
6-[6-Bromo-4-(2-methoxyethoxy)-1h-indazol-1-yl]-2-pyrazinemethanol
CID 118663654
[6-[6-[6-[Amino(phenyl)methyl]-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol
CID 118663814
[6-[6-[6-(4-Aminobutyl)-2-pyridinyl]-4-propan-2-yloxyindazol-1-yl]-2-pyridinyl]methanol
CID 118663929
6-(6-Bromo-4-methoxy-1h-indazol-1-yl)-2-pyridinemethanol
CID 118663988
(6-(6-(4-Methoxybenzyloxy)-4-bromo-1h-indazol-1-yl)pyridin-2-yl)methanol
CID 118664080
6-(6-Bromo-4-ethoxy-1h-indazol-1-yl)-2-pyridinemethanol
CID 118664142

Frequently Asked Questions

What is the IUPAC name of [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol?
The IUPAC name of [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol (CID 159499191) is [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol.
What is the SMILES notation for [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol?
The canonical SMILES for [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol is CCOc1cc(Br)cc2c1C=NC2.CCOc1cc(Br)cc2c1cnn2-c1cccc(CO)n1.OCc1cccc(Br)n1.
What is the InChIKey of [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol?
The InChIKey is LZEAALZXAIWALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2.C10H10BrNO.C6H6BrNO/c1-2-21-14-7-10(16)6-13-12(14)8-17-19(13)15-5-3-4-11(9-20)18-15;1-2-13-10-4-8(11)3-7-5-12-6-9(7)10;7-6-3-1-2-5(4-9)8-6/h3-8,20H,2,9H2,1H3;3-4,6H,2,5H2,1H3;1-3,9H,4H2.
What are the key properties of [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol?
[6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol has a molecular weight of 776.32 g/mol, XLogP of 7.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6-bromo-4-ethoxyindazol-1-yl)-2-pyridinyl]methanol;6-bromo-4-ethoxy-1H-isoindole;(6-bromo-2-pyridinyl)methanol is sourced from PubChem (CID 159499191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).