2-[[4-[4-(indol-1-ylmethyl)phenyl]phenyl]methyl]isoindole-1,3-dione

C30H22N2O2 — CID 139959456

IUPAC2-[[4-[4-(indol-1-ylmethyl)phenyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(-c2ccc(Cn3ccc4ccccc43)cc2)cc1
InChIInChI=1S/C30H22N2O2/c33-29-26-6-2-3-7-27(26)30(34)32(29)20-22-11-15-24(16-12-22)23-13-9-21(10-14-23)19-31-18-17-25-5-1-4-8-28(25)31/h1-18H,19-20H2
InChIKeyCLJSHAHWTMMMRX-UHFFFAOYSA-N
MW442.52 g/mol
LogP6.15
Rot. Bonds5

About 2-[[4-[4-(indol-1-ylmethyl)phenyl]phenyl]methyl]isoindole-1,3-dione

2-[[4-[4-(indol-1-ylmethyl)phenyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 139959456) has the molecular formula C30H22N2O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[[4-[4-(indol-1-ylmethyl)phenyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[4-(indol-1-ylmethyl)phenyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID139959456
Molecular FormulaC30H22N2O2
Molecular Weight442.52 g/mol
Exact Mass442.17
IUPAC Name2-[[4-[4-(indol-1-ylmethyl)phenyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(-c2ccc(Cn3ccc4ccccc43)cc2)cc1
InChIInChI=1S/C30H22N2O2/c33-29-26-6-2-3-7-27(26)30(34)32(29)20-22-11-15-24(16-12-22)23-13-9-21(10-14-23)19-31-18-17-25-5-1-4-8-28(25)31/h1-18H,19-20H2
InChIKeyCLJSHAHWTMMMRX-UHFFFAOYSA-N
XLogP6.15
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[4-[4-(indol-1-ylmethyl)phenyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[4-(indol-1-ylmethyl)phenyl]phenyl]methyl]isoindole-1,3-dione (CID 139959456) is 2-[[4-[4-(indol-1-ylmethyl)phenyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[4-(indol-1-ylmethyl)phenyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[4-(indol-1-ylmethyl)phenyl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(-c2ccc(Cn3ccc4ccccc43)cc2)cc1.
What is the InChIKey of 2-[[4-[4-(indol-1-ylmethyl)phenyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is CLJSHAHWTMMMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O2/c33-29-26-6-2-3-7-27(26)30(34)32(29)20-22-11-15-24(16-12-22)23-13-9-21(10-14-23)19-31-18-17-25-5-1-4-8-28(25)31/h1-18H,19-20H2.
What are the key properties of 2-[[4-[4-(indol-1-ylmethyl)phenyl]phenyl]methyl]isoindole-1,3-dione?
2-[[4-[4-(indol-1-ylmethyl)phenyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 442.52 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(indol-1-ylmethyl)phenyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 139959456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).