4-bromo-6-phenoxy-1H-indole-2-carbaldehyde;1-(4-bromo-6-phenoxy-1H-indol-2-yl)ethanol;(4-bromo-6-phenoxy-1H-indol-2-yl)methanol

C46H36Br3N3O6 — CID 157456623

About 4-bromo-6-phenoxy-1H-indole-2-carbaldehyde;1-(4-bromo-6-phenoxy-1H-indol-2-yl)ethanol;(4-bromo-6-phenoxy-1H-indol-2-yl)methanol

4-bromo-6-phenoxy-1H-indole-2-carbaldehyde;1-(4-bromo-6-phenoxy-1H-indol-2-yl)ethanol;(4-bromo-6-phenoxy-1H-indol-2-yl)methanol (PubChem CID 157456623) has the molecular formula C46H36Br3N3O6 and a molecular weight of 966.52 g/mol. Its IUPAC name is 4-bromo-6-phenoxy-1H-indole-2-carbaldehyde;1-(4-bromo-6-phenoxy-1H-indol-2-yl)ethanol;(4-bromo-6-phenoxy-1H-indol-2-yl)methanol.

Molecular Properties

• Compound Name: 4-bromo-6-phenoxy-1H-indole-2-carbaldehyde;1-(4-bromo-6-phenoxy-1H-indol-2-yl)ethanol;(4-bromo-6-phenoxy-1H-indol-2-yl)methanol
• PubChem CID: 157456623
• Molecular Formula: C46H36Br3N3O6
• Molecular Weight: 966.52 g/mol
• Exact Mass: 963.02
• IUPAC Name: 4-bromo-6-phenoxy-1H-indole-2-carbaldehyde;1-(4-bromo-6-phenoxy-1H-indol-2-yl)ethanol;(4-bromo-6-phenoxy-1H-indol-2-yl)methanol
• SMILES: CC(O)c1cc2c(Br)cc(Oc3ccccc3)cc2[nH]1.O=Cc1cc2c(Br)cc(Oc3ccccc3)cc2[nH]1.OCc1cc2c(Br)cc(Oc3ccccc3)cc2[nH]1
• InChI: InChI=1S/C16H14BrNO2.C15H12BrNO2.C15H10BrNO2/c1-10(19)15-9-13-14(17)7-12(8-16(13)18-15)20-11-5-3-2-4-6-11;2*16-14-7-12(19-11-4-2-1-3-5-11)8-15-13(14)6-10(9-18)17-15/h2-10,18-19H,1H3;1-8,17-18H,9H2;1-9,17H
• InChIKey: BTKWCGNBRHRQBD-UHFFFAOYSA-N
• XLogP: 13.53
• TPSA: 132.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.52
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-phenoxy-1H-indole-2-carbaldehyde;1-(4-bromo-6-phenoxy-1H-indol-2-yl)ethanol;(4-bromo-6-phenoxy-1H-indol-2-yl)methanol?

The IUPAC name of 4-bromo-6-phenoxy-1H-indole-2-carbaldehyde;1-(4-bromo-6-phenoxy-1H-indol-2-yl)ethanol;(4-bromo-6-phenoxy-1H-indol-2-yl)methanol (CID 157456623) is 4-bromo-6-phenoxy-1H-indole-2-carbaldehyde;1-(4-bromo-6-phenoxy-1H-indol-2-yl)ethanol;(4-bromo-6-phenoxy-1H-indol-2-yl)methanol.

What is the SMILES notation for 4-bromo-6-phenoxy-1H-indole-2-carbaldehyde;1-(4-bromo-6-phenoxy-1H-indol-2-yl)ethanol;(4-bromo-6-phenoxy-1H-indol-2-yl)methanol?

The canonical SMILES for 4-bromo-6-phenoxy-1H-indole-2-carbaldehyde;1-(4-bromo-6-phenoxy-1H-indol-2-yl)ethanol;(4-bromo-6-phenoxy-1H-indol-2-yl)methanol is CC(O)c1cc2c(Br)cc(Oc3ccccc3)cc2[nH]1.O=Cc1cc2c(Br)cc(Oc3ccccc3)cc2[nH]1.OCc1cc2c(Br)cc(Oc3ccccc3)cc2[nH]1.

What is the InChIKey of 4-bromo-6-phenoxy-1H-indole-2-carbaldehyde;1-(4-bromo-6-phenoxy-1H-indol-2-yl)ethanol;(4-bromo-6-phenoxy-1H-indol-2-yl)methanol?

The InChIKey is BTKWCGNBRHRQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2.C15H12BrNO2.C15H10BrNO2/c1-10(19)15-9-13-14(17)7-12(8-16(13)18-15)20-11-5-3-2-4-6-11;2*16-14-7-12(19-11-4-2-1-3-5-11)8-15-13(14)6-10(9-18)17-15/h2-10,18-19H,1H3;1-8,17-18H,9H2;1-9,17H.

What are the key properties of 4-bromo-6-phenoxy-1H-indole-2-carbaldehyde;1-(4-bromo-6-phenoxy-1H-indol-2-yl)ethanol;(4-bromo-6-phenoxy-1H-indol-2-yl)methanol?

4-bromo-6-phenoxy-1H-indole-2-carbaldehyde;1-(4-bromo-6-phenoxy-1H-indol-2-yl)ethanol;(4-bromo-6-phenoxy-1H-indol-2-yl)methanol has a molecular weight of 966.52 g/mol, XLogP of 13.53, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-6-phenoxy-1H-indole-2-carbaldehyde;1-(4-bromo-6-phenoxy-1H-indol-2-yl)ethanol;(4-bromo-6-phenoxy-1H-indol-2-yl)methanol is sourced from PubChem (CID 157456623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).