1-[(2-bromoanilino)methyl]indole-2,3-dione

C15H11BrN2O2 — CID 2731904

IUPAC1-[(2-bromoanilino)methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CNc2ccccc2Br)c2ccccc21
InChIInChI=1S/C15H11BrN2O2/c16-11-6-2-3-7-12(11)17-9-18-13-8-4-1-5-10(13)14(19)15(18)20/h1-8,17H,9H2
InChIKeyYTOQIXBNOAUXJW-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.05
Rot. Bonds3

About 1-[(2-bromoanilino)methyl]indole-2,3-dione

1-[(2-bromoanilino)methyl]indole-2,3-dione (PubChem CID 2731904) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 1-[(2-bromoanilino)methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[(2-bromoanilino)methyl]indole-2,3-dione
PubChem CID2731904
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name1-[(2-bromoanilino)methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CNc2ccccc2Br)c2ccccc21
InChIInChI=1S/C15H11BrN2O2/c16-11-6-2-3-7-12(11)17-9-18-13-8-4-1-5-10(13)14(19)15(18)20/h1-8,17H,9H2
InChIKeyYTOQIXBNOAUXJW-UHFFFAOYSA-N
XLogP3.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromoanilino)methyl]indole-2,3-dione?
The IUPAC name of 1-[(2-bromoanilino)methyl]indole-2,3-dione (CID 2731904) is 1-[(2-bromoanilino)methyl]indole-2,3-dione.
What is the SMILES notation for 1-[(2-bromoanilino)methyl]indole-2,3-dione?
The canonical SMILES for 1-[(2-bromoanilino)methyl]indole-2,3-dione is O=C1C(=O)N(CNc2ccccc2Br)c2ccccc21.
What is the InChIKey of 1-[(2-bromoanilino)methyl]indole-2,3-dione?
The InChIKey is YTOQIXBNOAUXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c16-11-6-2-3-7-12(11)17-9-18-13-8-4-1-5-10(13)14(19)15(18)20/h1-8,17H,9H2.
What are the key properties of 1-[(2-bromoanilino)methyl]indole-2,3-dione?
1-[(2-bromoanilino)methyl]indole-2,3-dione has a molecular weight of 331.17 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromoanilino)methyl]indole-2,3-dione is sourced from PubChem (CID 2731904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).