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

C29H31F2NO6 — CID 156879009

IUPAC4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol
SMILESCCC(COC)c1c(-c2ccc(C=O)c(OC)c2)c2c(O)cc(F)cc2n1-c1ccc(F)c(OC)c1.CO
InChIInChI=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
InChIKeyQEWOKMVKJBFGIW-UHFFFAOYSA-N
MW527.56 g/mol
LogP5.86
Rot. Bonds9

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 Name4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol
PubChem CID156879009
Molecular FormulaC29H31F2NO6
Molecular Weight527.56 g/mol
Exact Mass527.21
IUPAC Name4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol
SMILESCCC(COC)c1c(-c2ccc(C=O)c(OC)c2)c2c(O)cc(F)cc2n1-c1ccc(F)c(OC)c1.CO
InChIInChI=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
InChIKeyQEWOKMVKJBFGIW-UHFFFAOYSA-N
XLogP5.86
TPSA90.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.56
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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