4-bromo-N-[[3-[(4-bromobenzoyl)amino]-2-oxo-1H-indol-3-yl]methyl]benzamide

C23H17Br2N3O3 — CID 171636452

IUPAC4-bromo-N-[[3-[(4-bromobenzoyl)amino]-2-oxo-1H-indol-3-yl]methyl]benzamide
SMILESO=C(NCC1(NC(=O)c2ccc(Br)cc2)C(=O)Nc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C23H17Br2N3O3/c24-16-9-5-14(6-10-16)20(29)26-13-23(18-3-1-2-4-19(18)27-22(23)31)28-21(30)15-7-11-17(25)12-8-15/h1-12H,13H2,(H,26,29)(H,27,31)(H,28,30)
InChIKeyJRGHAOSTIDHYFD-UHFFFAOYSA-N
MW543.22 g/mol
LogP4.22
Rot. Bonds5

About 4-bromo-N-[[3-[(4-bromobenzoyl)amino]-2-oxo-1H-indol-3-yl]methyl]benzamide

4-bromo-N-[[3-[(4-bromobenzoyl)amino]-2-oxo-1H-indol-3-yl]methyl]benzamide (PubChem CID 171636452) has the molecular formula C23H17Br2N3O3 and a molecular weight of 543.22 g/mol. Its IUPAC name is 4-bromo-N-[[3-[(4-bromobenzoyl)amino]-2-oxo-1H-indol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[3-[(4-bromobenzoyl)amino]-2-oxo-1H-indol-3-yl]methyl]benzamide
PubChem CID171636452
Molecular FormulaC23H17Br2N3O3
Molecular Weight543.22 g/mol
Exact Mass540.96
IUPAC Name4-bromo-N-[[3-[(4-bromobenzoyl)amino]-2-oxo-1H-indol-3-yl]methyl]benzamide
SMILESO=C(NCC1(NC(=O)c2ccc(Br)cc2)C(=O)Nc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C23H17Br2N3O3/c24-16-9-5-14(6-10-16)20(29)26-13-23(18-3-1-2-4-19(18)27-22(23)31)28-21(30)15-7-11-17(25)12-8-15/h1-12H,13H2,(H,26,29)(H,27,31)(H,28,30)
InChIKeyJRGHAOSTIDHYFD-UHFFFAOYSA-N
XLogP4.22
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.22
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[3-[(4-bromobenzoyl)amino]-2-oxo-1H-indol-3-yl]methyl]benzamide?
The IUPAC name of 4-bromo-N-[[3-[(4-bromobenzoyl)amino]-2-oxo-1H-indol-3-yl]methyl]benzamide (CID 171636452) is 4-bromo-N-[[3-[(4-bromobenzoyl)amino]-2-oxo-1H-indol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[3-[(4-bromobenzoyl)amino]-2-oxo-1H-indol-3-yl]methyl]benzamide?
The canonical SMILES for 4-bromo-N-[[3-[(4-bromobenzoyl)amino]-2-oxo-1H-indol-3-yl]methyl]benzamide is O=C(NCC1(NC(=O)c2ccc(Br)cc2)C(=O)Nc2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[[3-[(4-bromobenzoyl)amino]-2-oxo-1H-indol-3-yl]methyl]benzamide?
The InChIKey is JRGHAOSTIDHYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2N3O3/c24-16-9-5-14(6-10-16)20(29)26-13-23(18-3-1-2-4-19(18)27-22(23)31)28-21(30)15-7-11-17(25)12-8-15/h1-12H,13H2,(H,26,29)(H,27,31)(H,28,30).
What are the key properties of 4-bromo-N-[[3-[(4-bromobenzoyl)amino]-2-oxo-1H-indol-3-yl]methyl]benzamide?
4-bromo-N-[[3-[(4-bromobenzoyl)amino]-2-oxo-1H-indol-3-yl]methyl]benzamide has a molecular weight of 543.22 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[3-[(4-bromobenzoyl)amino]-2-oxo-1H-indol-3-yl]methyl]benzamide is sourced from PubChem (CID 171636452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).