2-(4-fluorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one

C30H27FN2O — CID 3719712

IUPAC2-(4-fluorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCc1ccc(-c2c(C3C4=C(CCCC4)C(=O)N3c3ccc(F)cc3)c3ccccc3n2C)cc1
InChIInChI=1S/C30H27FN2O/c1-19-11-13-20(14-12-19)28-27(25-9-5-6-10-26(25)32(28)2)29-23-7-3-4-8-24(23)30(34)33(29)22-17-15-21(31)16-18-22/h5-6,9-18,29H,3-4,7-8H2,1-2H3
InChIKeyJKNHTELFWONQSG-UHFFFAOYSA-N
MW450.56 g/mol
LogP7.25
Rot. Bonds3

About 2-(4-fluorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one

2-(4-fluorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one (PubChem CID 3719712) has the molecular formula C30H27FN2O and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one
PubChem CID3719712
Molecular FormulaC30H27FN2O
Molecular Weight450.56 g/mol
Exact Mass450.21
IUPAC Name2-(4-fluorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCc1ccc(-c2c(C3C4=C(CCCC4)C(=O)N3c3ccc(F)cc3)c3ccccc3n2C)cc1
InChIInChI=1S/C30H27FN2O/c1-19-11-13-20(14-12-19)28-27(25-9-5-6-10-26(25)32(28)2)29-23-7-3-4-8-24(23)30(34)33(29)22-17-15-21(31)16-18-22/h5-6,9-18,29H,3-4,7-8H2,1-2H3
InChIKeyJKNHTELFWONQSG-UHFFFAOYSA-N
XLogP7.25
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 2-(4-fluorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one (CID 3719712) is 2-(4-fluorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 2-(4-fluorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one is Cc1ccc(-c2c(C3C4=C(CCCC4)C(=O)N3c3ccc(F)cc3)c3ccccc3n2C)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The InChIKey is JKNHTELFWONQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O/c1-19-11-13-20(14-12-19)28-27(25-9-5-6-10-26(25)32(28)2)29-23-7-3-4-8-24(23)30(34)33(29)22-17-15-21(31)16-18-22/h5-6,9-18,29H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one?
2-(4-fluorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one has a molecular weight of 450.56 g/mol, XLogP of 7.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 3719712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).