2-[2-[4-[[3-fluoro-2-(2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione

C39H31FN2O3 — CID 139336363

IUPAC2-[2-[4-[[3-fluoro-2-(2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione
SMILESCc1ccccc1-c1c(F)c2cc(OCc3ccccc3)ccc2n1Cc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C39H31FN2O3/c1-26-9-5-6-12-31(26)37-36(40)34-23-30(45-25-29-10-3-2-4-11-29)19-20-35(34)42(37)24-28-17-15-27(16-18-28)21-22-41-38(43)32-13-7-8-14-33(32)39(41)44/h2-20,23H,21-22,24-25H2,1H3
InChIKeyWQTYMQRORIAQIK-UHFFFAOYSA-N
MW594.69 g/mol
LogP8.22
Rot. Bonds9

About 2-[2-[4-[[3-fluoro-2-(2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione

2-[2-[4-[[3-fluoro-2-(2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione (PubChem CID 139336363) has the molecular formula C39H31FN2O3 and a molecular weight of 594.69 g/mol. Its IUPAC name is 2-[2-[4-[[3-fluoro-2-(2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[[3-fluoro-2-(2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione
PubChem CID139336363
Molecular FormulaC39H31FN2O3
Molecular Weight594.69 g/mol
Exact Mass594.23
IUPAC Name2-[2-[4-[[3-fluoro-2-(2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione
SMILESCc1ccccc1-c1c(F)c2cc(OCc3ccccc3)ccc2n1Cc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C39H31FN2O3/c1-26-9-5-6-12-31(26)37-36(40)34-23-30(45-25-29-10-3-2-4-11-29)19-20-35(34)42(37)24-28-17-15-27(16-18-28)21-22-41-38(43)32-13-7-8-14-33(32)39(41)44/h2-20,23H,21-22,24-25H2,1H3
InChIKeyWQTYMQRORIAQIK-UHFFFAOYSA-N
XLogP8.22
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[[3-fluoro-2-(2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[3-fluoro-2-(4-methoxy-2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethanamine
CID 155265344
2-[4-[[2-(2,6-dimethylphenyl)-3-fluoro-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethanol
CID 155265382
tert-butyl-[2-[4-[[3-fluoro-2-(2-methoxyphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethoxy]-dimethylsilane
CID 150361755
1-benzyl-2-methyl-5-phenylmethoxyindole-3-carbaldehyde
CID 99991385
1-[[4-[2-(cyclopropylmethylamino)ethyl]phenyl]methyl]-3-fluoro-2-(2-methylphenyl)indol-5-ol
CID 139331404
N-ethyl-2-[4-[[3-fluoro-5-methyl-2-(2-methylphenyl)indol-1-yl]methyl]phenyl]ethanamine
CID 174246607
2-methyl-1-(2-phenylethyl)-5-phenylmethoxyindole-3-carbaldehyde
CID 99991388
2-(4-chlorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]-5-phenylmethoxyindole
CID 134335662
1-benzyl-4-hydroxy-6-phenylmethoxyquinolin-2-one
CID 54729466
N-[2-[4-[[5-butoxy-3-fluoro-2-(2-methoxyphenyl)indol-1-yl]methyl]phenyl]ethyl]propan-1-amine
CID 155635089
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione
CID 57228400

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[3-fluoro-2-(2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-[[3-fluoro-2-(2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione (CID 139336363) is 2-[2-[4-[[3-fluoro-2-(2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-[[3-fluoro-2-(2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-[[3-fluoro-2-(2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione is Cc1ccccc1-c1c(F)c2cc(OCc3ccccc3)ccc2n1Cc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[2-[4-[[3-fluoro-2-(2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione?
The InChIKey is WQTYMQRORIAQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31FN2O3/c1-26-9-5-6-12-31(26)37-36(40)34-23-30(45-25-29-10-3-2-4-11-29)19-20-35(34)42(37)24-28-17-15-27(16-18-28)21-22-41-38(43)32-13-7-8-14-33(32)39(41)44/h2-20,23H,21-22,24-25H2,1H3.
What are the key properties of 2-[2-[4-[[3-fluoro-2-(2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione?
2-[2-[4-[[3-fluoro-2-(2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione has a molecular weight of 594.69 g/mol, XLogP of 8.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[3-fluoro-2-(2-methylphenyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 139336363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).