2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione

C31H17BrN4O2 — CID 58882345

IUPAC2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1
InChIInChI=1S/C31H17BrN4O2/c32-16-9-12-26-23(13-16)25(15-33-26)29-34-27-20-6-2-1-5-18(20)19-11-10-17(14-24(19)28(27)35-29)36-30(37)21-7-3-4-8-22(21)31(36)38/h1-15,33H,(H,34,35)
InChIKeySFFHUPFINFQHTE-UHFFFAOYSA-N
MW557.41 g/mol
LogP7.58
Rot. Bonds2

About 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione

2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione (PubChem CID 58882345) has the molecular formula C31H17BrN4O2 and a molecular weight of 557.41 g/mol. Its IUPAC name is 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione
PubChem CID58882345
Molecular FormulaC31H17BrN4O2
Molecular Weight557.41 g/mol
Exact Mass556.05
IUPAC Name2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1
InChIInChI=1S/C31H17BrN4O2/c32-16-9-12-26-23(13-16)25(15-33-26)29-34-27-20-6-2-1-5-18(20)19-11-10-17(14-24(19)28(27)35-29)36-30(37)21-7-3-4-8-22(21)31(36)38/h1-15,33H,(H,34,35)
InChIKeySFFHUPFINFQHTE-UHFFFAOYSA-N
XLogP7.58
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.41
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione (CID 58882345) is 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1.
What is the InChIKey of 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione?
The InChIKey is SFFHUPFINFQHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17BrN4O2/c32-16-9-12-26-23(13-16)25(15-33-26)29-34-27-20-6-2-1-5-18(20)19-11-10-17(14-24(19)28(27)35-29)36-30(37)21-7-3-4-8-22(21)31(36)38/h1-15,33H,(H,34,35).
What are the key properties of 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione?
2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione has a molecular weight of 557.41 g/mol, XLogP of 7.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 58882345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).