4-bromo-1-[(N-phenylanilino)methyl]indole-2,3-dione

C21H15BrN2O2 — CID 46225804

IUPAC4-bromo-1-[(N-phenylanilino)methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN(c2ccccc2)c2ccccc2)c2cccc(Br)c21
InChIInChI=1S/C21H15BrN2O2/c22-17-12-7-13-18-19(17)20(25)21(26)24(18)14-23(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-13H,14H2
InChIKeyXTJSHYYOSCHZSZ-UHFFFAOYSA-N
MW407.27 g/mol
LogP4.77
Rot. Bonds4

About 4-bromo-1-[(N-phenylanilino)methyl]indole-2,3-dione

4-bromo-1-[(N-phenylanilino)methyl]indole-2,3-dione (PubChem CID 46225804) has the molecular formula C21H15BrN2O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is 4-bromo-1-[(N-phenylanilino)methyl]indole-2,3-dione.

Molecular Properties

Compound Name4-bromo-1-[(N-phenylanilino)methyl]indole-2,3-dione
PubChem CID46225804
Molecular FormulaC21H15BrN2O2
Molecular Weight407.27 g/mol
Exact Mass406.03
IUPAC Name4-bromo-1-[(N-phenylanilino)methyl]indole-2,3-dione
SMILESO=C1C(=O)N(CN(c2ccccc2)c2ccccc2)c2cccc(Br)c21
InChIInChI=1S/C21H15BrN2O2/c22-17-12-7-13-18-19(17)20(25)21(26)24(18)14-23(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-13H,14H2
InChIKeyXTJSHYYOSCHZSZ-UHFFFAOYSA-N
XLogP4.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.77
H-Bond Donors ≤ 50
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 4-bromo-1-[(N-phenylanilino)methyl]indole-2,3-dione?
The IUPAC name of 4-bromo-1-[(N-phenylanilino)methyl]indole-2,3-dione (CID 46225804) is 4-bromo-1-[(N-phenylanilino)methyl]indole-2,3-dione.
What is the SMILES notation for 4-bromo-1-[(N-phenylanilino)methyl]indole-2,3-dione?
The canonical SMILES for 4-bromo-1-[(N-phenylanilino)methyl]indole-2,3-dione is O=C1C(=O)N(CN(c2ccccc2)c2ccccc2)c2cccc(Br)c21.
What is the InChIKey of 4-bromo-1-[(N-phenylanilino)methyl]indole-2,3-dione?
The InChIKey is XTJSHYYOSCHZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O2/c22-17-12-7-13-18-19(17)20(25)21(26)24(18)14-23(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-13H,14H2.
What are the key properties of 4-bromo-1-[(N-phenylanilino)methyl]indole-2,3-dione?
4-bromo-1-[(N-phenylanilino)methyl]indole-2,3-dione has a molecular weight of 407.27 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(N-phenylanilino)methyl]indole-2,3-dione is sourced from PubChem (CID 46225804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).