4-bromo-N-[2-[(2-hydroxy-1-prop-2-ynylindol-3-yl)diazenyl]-2-oxoethyl]benzamide

C20H15BrN4O3 — CID 4239847

IUPAC4-bromo-N-[2-[(2-hydroxy-1-prop-2-ynylindol-3-yl)diazenyl]-2-oxoethyl]benzamide
SMILESC#CCn1c(O)c(/N=N/C(=O)CNC(=O)c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C20H15BrN4O3/c1-2-11-25-16-6-4-3-5-15(16)18(20(25)28)24-23-17(26)12-22-19(27)13-7-9-14(21)10-8-13/h1,3-10,28H,11-12H2,(H,22,27)/b24-23+
InChIKeyWQAJAQNJBNEEAM-WCWDXBQESA-N
MW439.27 g/mol
LogP3.78
Rot. Bonds5

About 4-bromo-N-[2-[(2-hydroxy-1-prop-2-ynylindol-3-yl)diazenyl]-2-oxoethyl]benzamide

4-bromo-N-[2-[(2-hydroxy-1-prop-2-ynylindol-3-yl)diazenyl]-2-oxoethyl]benzamide (PubChem CID 4239847) has the molecular formula C20H15BrN4O3 and a molecular weight of 439.27 g/mol. Its IUPAC name is 4-bromo-N-[2-[(2-hydroxy-1-prop-2-ynylindol-3-yl)diazenyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(2-hydroxy-1-prop-2-ynylindol-3-yl)diazenyl]-2-oxoethyl]benzamide
PubChem CID4239847
Molecular FormulaC20H15BrN4O3
Molecular Weight439.27 g/mol
Exact Mass438.03
IUPAC Name4-bromo-N-[2-[(2-hydroxy-1-prop-2-ynylindol-3-yl)diazenyl]-2-oxoethyl]benzamide
SMILESC#CCn1c(O)c(/N=N/C(=O)CNC(=O)c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C20H15BrN4O3/c1-2-11-25-16-6-4-3-5-15(16)18(20(25)28)24-23-17(26)12-22-19(27)13-7-9-14(21)10-8-13/h1,3-10,28H,11-12H2,(H,22,27)/b24-23+
InChIKeyWQAJAQNJBNEEAM-WCWDXBQESA-N
XLogP3.78
TPSA96.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-hydroxy-1-prop-2-ynylindol-3-yl)diazenyl]-2-oxoethyl]pyridine-4-carboxamide
CID 3984422
4-chloro-N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]benzamide
CID 2011516
N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-4-methoxybenzamide
CID 2018731
2-fluoro-N-(2-hydroxy-1-prop-2-ynylindol-3-yl)iminobenzamide
CID 5035763
methyl 2-[3-[[2-[(4-ethoxybenzoyl)amino]acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
CID 1417278
4-bromo-N-(2-hydroxy-1-propylindol-3-yl)iminobenzamide
CID 4001444
N-(5-bromo-2-hydroxy-1-prop-2-ynylindol-3-yl)imino-2-chlorobenzamide
CID 5128171
N-[2-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 1390932
methyl 2-[2-hydroxy-3-[[2-(pyridine-3-carbonylamino)acetyl]diazenyl]indol-1-yl]acetate
CID 4203470
N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 1393033
ethyl 2-[2-hydroxy-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]diazenyl]indol-1-yl]acetate
CID 3661340
3-chloro-N-[2-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-2-oxoethyl]benzamide
CID 1153980

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(2-hydroxy-1-prop-2-ynylindol-3-yl)diazenyl]-2-oxoethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[(2-hydroxy-1-prop-2-ynylindol-3-yl)diazenyl]-2-oxoethyl]benzamide (CID 4239847) is 4-bromo-N-[2-[(2-hydroxy-1-prop-2-ynylindol-3-yl)diazenyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[(2-hydroxy-1-prop-2-ynylindol-3-yl)diazenyl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[(2-hydroxy-1-prop-2-ynylindol-3-yl)diazenyl]-2-oxoethyl]benzamide is C#CCn1c(O)c(/N=N/C(=O)CNC(=O)c2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of 4-bromo-N-[2-[(2-hydroxy-1-prop-2-ynylindol-3-yl)diazenyl]-2-oxoethyl]benzamide?
The InChIKey is WQAJAQNJBNEEAM-WCWDXBQESA-N. The full InChI is InChI=1S/C20H15BrN4O3/c1-2-11-25-16-6-4-3-5-15(16)18(20(25)28)24-23-17(26)12-22-19(27)13-7-9-14(21)10-8-13/h1,3-10,28H,11-12H2,(H,22,27)/b24-23+.
What are the key properties of 4-bromo-N-[2-[(2-hydroxy-1-prop-2-ynylindol-3-yl)diazenyl]-2-oxoethyl]benzamide?
4-bromo-N-[2-[(2-hydroxy-1-prop-2-ynylindol-3-yl)diazenyl]-2-oxoethyl]benzamide has a molecular weight of 439.27 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(2-hydroxy-1-prop-2-ynylindol-3-yl)diazenyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 4239847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).