N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide

C22H15BrClN3O2S — CID 137172327

IUPACN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H15BrClN3O2S/c23-15-5-10-19-18(11-15)20(22(29)25-19)26-27-21(28)14-3-1-13(2-4-14)12-30-17-8-6-16(24)7-9-17/h1-11,25,29H,12H2/b27-26+
InChIKeyRGDPACPRRHSJHD-CYYJNZCTSA-N
MW500.81 g/mol
LogP7.51
Rot. Bonds5

About N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide (PubChem CID 137172327) has the molecular formula C22H15BrClN3O2S and a molecular weight of 500.81 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
PubChem CID137172327
Molecular FormulaC22H15BrClN3O2S
Molecular Weight500.81 g/mol
Exact Mass498.98
IUPAC NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H15BrClN3O2S/c23-15-5-10-19-18(11-15)20(22(29)25-19)26-27-21(28)14-3-1-13(2-4-14)12-30-17-8-6-16(24)7-9-17/h1-11,25,29H,12H2/b27-26+
InChIKeyRGDPACPRRHSJHD-CYYJNZCTSA-N
XLogP7.51
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.81
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylacetamide
CID 137118543
4-chloro-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 5156367
4-amino-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 1368694
(2R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylpropanamide
CID 137172332
3-bromo-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 1034759
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[[(2S,3R)-3-[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamoyl]phenoxy]-1,4-dioxan-2-yl]oxy]benzamide
CID 136911774
N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide
CID 5021886
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 137107402
3-chloro-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 135784571
N-[(7-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-chlorobenzamide
CID 1040030
2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
CID 137226370
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(3-methoxyphenyl)carbamoylamino]benzamide
CID 155534994

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide (CID 137172327) is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide is O=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)c1ccc(CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The InChIKey is RGDPACPRRHSJHD-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H15BrClN3O2S/c23-15-5-10-19-18(11-15)20(22(29)25-19)26-27-21(28)14-3-1-13(2-4-14)12-30-17-8-6-16(24)7-9-17/h1-11,25,29H,12H2/b27-26+.
What are the key properties of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide has a molecular weight of 500.81 g/mol, XLogP of 7.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide is sourced from PubChem (CID 137172327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).