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'}

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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).