5-bromo-2-[(4-indol-1-yl-4-oxobutanoyl)amino]benzoic acid

C19H15BrN2O4 — CID 84553070

IUPAC5-bromo-2-[(4-indol-1-yl-4-oxobutanoyl)amino]benzoic acid
SMILESO=C(CCC(=O)n1ccc2ccccc21)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C19H15BrN2O4/c20-13-5-6-15(14(11-13)19(25)26)21-17(23)7-8-18(24)22-10-9-12-3-1-2-4-16(12)22/h1-6,9-11H,7-8H2,(H,21,23)(H,25,26)
InChIKeyLNIULACKDGDMDV-UHFFFAOYSA-N
MW415.24 g/mol
LogP4.16
Rot. Bonds5

About 5-bromo-2-[(4-indol-1-yl-4-oxobutanoyl)amino]benzoic acid

5-bromo-2-[(4-indol-1-yl-4-oxobutanoyl)amino]benzoic acid (PubChem CID 84553070) has the molecular formula C19H15BrN2O4 and a molecular weight of 415.24 g/mol. Its IUPAC name is 5-bromo-2-[(4-indol-1-yl-4-oxobutanoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(4-indol-1-yl-4-oxobutanoyl)amino]benzoic acid
PubChem CID84553070
Molecular FormulaC19H15BrN2O4
Molecular Weight415.24 g/mol
Exact Mass414.02
IUPAC Name5-bromo-2-[(4-indol-1-yl-4-oxobutanoyl)amino]benzoic acid
SMILESO=C(CCC(=O)n1ccc2ccccc21)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C19H15BrN2O4/c20-13-5-6-15(14(11-13)19(25)26)21-17(23)7-8-18(24)22-10-9-12-3-1-2-4-16(12)22/h1-6,9-11H,7-8H2,(H,21,23)(H,25,26)
InChIKeyLNIULACKDGDMDV-UHFFFAOYSA-N
XLogP4.16
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-indol-1-yl-4-oxo-N-(2,4,5-trichlorophenyl)butanamide
CID 84553059
N-(2,5-dimethylphenyl)-4-indol-1-yl-4-oxobutanamide
CID 84552820
4-indol-1-yl-4-oxo-N-(2-phenoxyphenyl)butanamide
CID 84552848
4-indol-1-yl-N-methyl-4-oxobutanamide
CID 84556822
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812
N-(4-chloro-2-nitrophenyl)-4-indol-1-yl-4-oxobutanamide
CID 84553097
N-(3,4-dichlorophenyl)-4-indol-1-yl-4-oxobutanamide
CID 84552815
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537
4-indol-1-yl-4-oxo-N-(2H-tetrazol-5-yl)butanamide
CID 84553199
4-indol-1-yl-N-(3-methylsulfanylphenyl)-4-oxobutanamide
CID 84553091
5-bromo-2-(naphthalene-1-carbonylamino)benzoic acid
CID 10090515
2-[(4-indol-1-yl-4-oxobutanoyl)amino]pentanoic acid
CID 84556826

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-indol-1-yl-4-oxobutanoyl)amino]benzoic acid?
The IUPAC name of 5-bromo-2-[(4-indol-1-yl-4-oxobutanoyl)amino]benzoic acid (CID 84553070) is 5-bromo-2-[(4-indol-1-yl-4-oxobutanoyl)amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(4-indol-1-yl-4-oxobutanoyl)amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(4-indol-1-yl-4-oxobutanoyl)amino]benzoic acid is O=C(CCC(=O)n1ccc2ccccc21)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[(4-indol-1-yl-4-oxobutanoyl)amino]benzoic acid?
The InChIKey is LNIULACKDGDMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O4/c20-13-5-6-15(14(11-13)19(25)26)21-17(23)7-8-18(24)22-10-9-12-3-1-2-4-16(12)22/h1-6,9-11H,7-8H2,(H,21,23)(H,25,26).
What are the key properties of 5-bromo-2-[(4-indol-1-yl-4-oxobutanoyl)amino]benzoic acid?
5-bromo-2-[(4-indol-1-yl-4-oxobutanoyl)amino]benzoic acid has a molecular weight of 415.24 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-indol-1-yl-4-oxobutanoyl)amino]benzoic acid is sourced from PubChem (CID 84553070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).