N'-[1-(2-anilino-2-oxoethyl)-5-bromo-2-hydroxyindol-3-yl]imino-N-(4-methylphenyl)oxamide

C25H20BrN5O4 — CID 4652493

IUPACN'-[1-(2-anilino-2-oxoethyl)-5-bromo-2-hydroxyindol-3-yl]imino-N-(4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)/N=N/c2c(O)n(CC(=O)Nc3ccccc3)c3ccc(Br)cc23)cc1
InChIInChI=1S/C25H20BrN5O4/c1-15-7-10-18(11-8-15)28-23(33)24(34)30-29-22-19-13-16(26)9-12-20(19)31(25(22)35)14-21(32)27-17-5-3-2-4-6-17/h2-13,35H,14H2,1H3,(H,27,32)(H,28,33)/b30-29+
InChIKeyQQWXWLNOUVKVRZ-QVIHXGFCSA-N
MW534.37 g/mol
LogP5.31
Rot. Bonds5

About N'-[1-(2-anilino-2-oxoethyl)-5-bromo-2-hydroxyindol-3-yl]imino-N-(4-methylphenyl)oxamide

N'-[1-(2-anilino-2-oxoethyl)-5-bromo-2-hydroxyindol-3-yl]imino-N-(4-methylphenyl)oxamide (PubChem CID 4652493) has the molecular formula C25H20BrN5O4 and a molecular weight of 534.37 g/mol. Its IUPAC name is N'-[1-(2-anilino-2-oxoethyl)-5-bromo-2-hydroxyindol-3-yl]imino-N-(4-methylphenyl)oxamide.

Molecular Properties

Compound NameN'-[1-(2-anilino-2-oxoethyl)-5-bromo-2-hydroxyindol-3-yl]imino-N-(4-methylphenyl)oxamide
PubChem CID4652493
Molecular FormulaC25H20BrN5O4
Molecular Weight534.37 g/mol
Exact Mass533.07
IUPAC NameN'-[1-(2-anilino-2-oxoethyl)-5-bromo-2-hydroxyindol-3-yl]imino-N-(4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)/N=N/c2c(O)n(CC(=O)Nc3ccccc3)c3ccc(Br)cc23)cc1
InChIInChI=1S/C25H20BrN5O4/c1-15-7-10-18(11-8-15)28-23(33)24(34)30-29-22-19-13-16(26)9-12-20(19)31(25(22)35)14-21(32)27-17-5-3-2-4-6-17/h2-13,35H,14H2,1H3,(H,27,32)(H,28,33)/b30-29+
InChIKeyQQWXWLNOUVKVRZ-QVIHXGFCSA-N
XLogP5.31
TPSA125.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.37
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N'-[2-hydroxy-1-[2-(3-methylanilino)-2-oxoethyl]indol-3-yl]iminooxamide
CID 3570088
2-(2-hydroxy-3-phenyldiazenylindol-1-yl)-N-(4-methylphenyl)acetamide
CID 3101781
N'-(2-hydroxy-1-pentylindol-3-yl)imino-N-(4-methylphenyl)oxamide
CID 135574739
N'-[2-hydroxy-1-[2-(3-methylanilino)-2-oxoethyl]indol-3-yl]imino-N-(2-methoxyphenyl)oxamide
CID 2253515
N'-[1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-N-phenyloxamide
CID 3375454
2-(6-bromo-2-methyl-4-oxoquinolin-1-yl)-N-phenylacetamide
CID 1310883
1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea
CID 4253442
N-[2-hydroxy-1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]imino-4-nitrobenzamide
CID 1048808
1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea
CID 3595751
2-[3-(carbamimidoyldiazenyl)-2-hydroxyindol-1-yl]-N-phenylacetamide
CID 2304852
2-[2-hydroxy-3-(2-hydroxyethyldiazenyl)indol-1-yl]-N-(3-methylphenyl)acetamide
CID 2333388
N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide
CID 3984836

Frequently Asked Questions

What is the IUPAC name of N'-[1-(2-anilino-2-oxoethyl)-5-bromo-2-hydroxyindol-3-yl]imino-N-(4-methylphenyl)oxamide?
The IUPAC name of N'-[1-(2-anilino-2-oxoethyl)-5-bromo-2-hydroxyindol-3-yl]imino-N-(4-methylphenyl)oxamide (CID 4652493) is N'-[1-(2-anilino-2-oxoethyl)-5-bromo-2-hydroxyindol-3-yl]imino-N-(4-methylphenyl)oxamide.
What is the SMILES notation for N'-[1-(2-anilino-2-oxoethyl)-5-bromo-2-hydroxyindol-3-yl]imino-N-(4-methylphenyl)oxamide?
The canonical SMILES for N'-[1-(2-anilino-2-oxoethyl)-5-bromo-2-hydroxyindol-3-yl]imino-N-(4-methylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)/N=N/c2c(O)n(CC(=O)Nc3ccccc3)c3ccc(Br)cc23)cc1.
What is the InChIKey of N'-[1-(2-anilino-2-oxoethyl)-5-bromo-2-hydroxyindol-3-yl]imino-N-(4-methylphenyl)oxamide?
The InChIKey is QQWXWLNOUVKVRZ-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H20BrN5O4/c1-15-7-10-18(11-8-15)28-23(33)24(34)30-29-22-19-13-16(26)9-12-20(19)31(25(22)35)14-21(32)27-17-5-3-2-4-6-17/h2-13,35H,14H2,1H3,(H,27,32)(H,28,33)/b30-29+.
What are the key properties of N'-[1-(2-anilino-2-oxoethyl)-5-bromo-2-hydroxyindol-3-yl]imino-N-(4-methylphenyl)oxamide?
N'-[1-(2-anilino-2-oxoethyl)-5-bromo-2-hydroxyindol-3-yl]imino-N-(4-methylphenyl)oxamide has a molecular weight of 534.37 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2-anilino-2-oxoethyl)-5-bromo-2-hydroxyindol-3-yl]imino-N-(4-methylphenyl)oxamide is sourced from PubChem (CID 4652493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).