4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol

C29H31F2NO6 — CID 156879009

About 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol

4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol (PubChem CID 156879009) has the molecular formula C29H31F2NO6 and a molecular weight of 527.56 g/mol. Its IUPAC name is 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol.

Molecular Properties

• Compound Name: 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol
• PubChem CID: 156879009
• Molecular Formula: C29H31F2NO6
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.21
• IUPAC Name: 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol
• SMILES: CCC(COC)c1c(-c2ccc(C=O)c(OC)c2)c2c(O)cc(F)cc2n1-c1ccc(F)c(OC)c1.CO
• InChI: InChI=1S/C28H27F2NO5.CH4O/c1-5-16(15-34-2)28-26(17-6-7-18(14-32)24(10-17)35-3)27-22(11-19(29)12-23(27)33)31(28)20-8-9-21(30)25(13-20)36-4;1-2/h6-14,16,33H,5,15H2,1-4H3;2H,1H3
• InChIKey: QEWOKMVKJBFGIW-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 90.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol?

The IUPAC name of 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol (CID 156879009) is 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol.

What is the SMILES notation for 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol?

The canonical SMILES for 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol is CCC(COC)c1c(-c2ccc(C=O)c(OC)c2)c2c(O)cc(F)cc2n1-c1ccc(F)c(OC)c1.CO.

What is the InChIKey of 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol?

The InChIKey is QEWOKMVKJBFGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2NO5.CH4O/c1-5-16(15-34-2)28-26(17-6-7-18(14-32)24(10-17)35-3)27-22(11-19(29)12-23(27)33)31(28)20-8-9-21(30)25(13-20)36-4;1-2/h6-14,16,33H,5,15H2,1-4H3;2H,1H3.

What are the key properties of 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol?

4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol has a molecular weight of 527.56 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol is sourced from PubChem (CID 156879009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).