2-[2-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione

C36H26N4O4 — CID 45280995

IUPAC2-[2-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1c(-c2[nH]c3ccccc3c2CCN2C(=O)c3ccccc3C2=O)[nH]c2ccccc12
InChIInChI=1S/C36H26N4O4/c41-33-25-11-1-2-12-26(25)34(42)39(33)19-17-23-21-9-5-7-15-29(21)37-31(23)32-24(22-10-6-8-16-30(22)38-32)18-20-40-35(43)27-13-3-4-14-28(27)36(40)44/h1-16,37-38H,17-20H2
InChIKeyFLQIRRUCMAUQJY-UHFFFAOYSA-N
MW578.63 g/mol
LogP5.99
Rot. Bonds7

About 2-[2-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione

2-[2-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione (PubChem CID 45280995) has the molecular formula C36H26N4O4 and a molecular weight of 578.63 g/mol. Its IUPAC name is 2-[2-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione
PubChem CID45280995
Molecular FormulaC36H26N4O4
Molecular Weight578.63 g/mol
Exact Mass578.20
IUPAC Name2-[2-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1c(-c2[nH]c3ccccc3c2CCN2C(=O)c3ccccc3C2=O)[nH]c2ccccc12
InChIInChI=1S/C36H26N4O4/c41-33-25-11-1-2-12-26(25)34(42)39(33)19-17-23-21-9-5-7-15-29(21)37-31(23)32-24(22-10-6-8-16-30(22)38-32)18-20-40-35(43)27-13-3-4-14-28(27)36(40)44/h1-16,37-38H,17-20H2
InChIKeyFLQIRRUCMAUQJY-UHFFFAOYSA-N
XLogP5.99
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione (CID 45280995) is 2-[2-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1c(-c2[nH]c3ccccc3c2CCN2C(=O)c3ccccc3C2=O)[nH]c2ccccc12.
What is the InChIKey of 2-[2-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione?
The InChIKey is FLQIRRUCMAUQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4O4/c41-33-25-11-1-2-12-26(25)34(42)39(33)19-17-23-21-9-5-7-15-29(21)37-31(23)32-24(22-10-6-8-16-30(22)38-32)18-20-40-35(43)27-13-3-4-14-28(27)36(40)44/h1-16,37-38H,17-20H2.
What are the key properties of 2-[2-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione?
2-[2-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione has a molecular weight of 578.63 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 45280995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).