5,7-dibromo-1-[(4-iodophenyl)methyl]indole-2,3-dione

C15H8Br2INO2 — CID 23631180

IUPAC5,7-dibromo-1-[(4-iodophenyl)methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(I)cc2)c2c(Br)cc(Br)cc21
InChIInChI=1S/C15H8Br2INO2/c16-9-5-11-13(12(17)6-9)19(15(21)14(11)20)7-8-1-3-10(18)4-2-8/h1-6H,7H2
InChIKeyMQWLTEBASGTGJO-UHFFFAOYSA-N
MW520.95 g/mol
LogP4.55
Rot. Bonds2

About 5,7-dibromo-1-[(4-iodophenyl)methyl]indole-2,3-dione

5,7-dibromo-1-[(4-iodophenyl)methyl]indole-2,3-dione (PubChem CID 23631180) has the molecular formula C15H8Br2INO2 and a molecular weight of 520.95 g/mol. Its IUPAC name is 5,7-dibromo-1-[(4-iodophenyl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name5,7-dibromo-1-[(4-iodophenyl)methyl]indole-2,3-dione
PubChem CID23631180
Molecular FormulaC15H8Br2INO2
Molecular Weight520.95 g/mol
Exact Mass518.80
IUPAC Name5,7-dibromo-1-[(4-iodophenyl)methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(I)cc2)c2c(Br)cc(Br)cc21
InChIInChI=1S/C15H8Br2INO2/c16-9-5-11-13(12(17)6-9)19(15(21)14(11)20)7-8-1-3-10(18)4-2-8/h1-6H,7H2
InChIKeyMQWLTEBASGTGJO-UHFFFAOYSA-N
XLogP4.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.95
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-1-[(4-iodophenyl)methyl]indole-2,3-dione?
The IUPAC name of 5,7-dibromo-1-[(4-iodophenyl)methyl]indole-2,3-dione (CID 23631180) is 5,7-dibromo-1-[(4-iodophenyl)methyl]indole-2,3-dione.
What is the SMILES notation for 5,7-dibromo-1-[(4-iodophenyl)methyl]indole-2,3-dione?
The canonical SMILES for 5,7-dibromo-1-[(4-iodophenyl)methyl]indole-2,3-dione is O=C1C(=O)N(Cc2ccc(I)cc2)c2c(Br)cc(Br)cc21.
What is the InChIKey of 5,7-dibromo-1-[(4-iodophenyl)methyl]indole-2,3-dione?
The InChIKey is MQWLTEBASGTGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br2INO2/c16-9-5-11-13(12(17)6-9)19(15(21)14(11)20)7-8-1-3-10(18)4-2-8/h1-6H,7H2.
What are the key properties of 5,7-dibromo-1-[(4-iodophenyl)methyl]indole-2,3-dione?
5,7-dibromo-1-[(4-iodophenyl)methyl]indole-2,3-dione has a molecular weight of 520.95 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-1-[(4-iodophenyl)methyl]indole-2,3-dione is sourced from PubChem (CID 23631180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).