N'-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-N-(2,4-dichlorophenyl)butanediamide

C19H15BrCl2N4O3 — CID 4659580

IUPACN'-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-N-(2,4-dichlorophenyl)butanediamide
SMILESCc1cc2c(/N=N/C(=O)CCC(=O)Nc3ccc(Cl)cc3Cl)c(O)[nH]c2cc1Br
InChIInChI=1S/C19H15BrCl2N4O3/c1-9-6-11-15(8-12(9)20)24-19(29)18(11)26-25-17(28)5-4-16(27)23-14-3-2-10(21)7-13(14)22/h2-3,6-8,24,29H,4-5H2,1H3,(H,23,27)/b26-25+
InChIKeyVEMDMDPMCGQSHZ-OCEACIFDSA-N
MW498.16 g/mol
LogP6.28
Rot. Bonds5

About N'-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-N-(2,4-dichlorophenyl)butanediamide

N'-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-N-(2,4-dichlorophenyl)butanediamide (PubChem CID 4659580) has the molecular formula C19H15BrCl2N4O3 and a molecular weight of 498.16 g/mol. Its IUPAC name is N'-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-N-(2,4-dichlorophenyl)butanediamide.

Molecular Properties

Compound NameN'-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-N-(2,4-dichlorophenyl)butanediamide
PubChem CID4659580
Molecular FormulaC19H15BrCl2N4O3
Molecular Weight498.16 g/mol
Exact Mass495.97
IUPAC NameN'-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-N-(2,4-dichlorophenyl)butanediamide
SMILESCc1cc2c(/N=N/C(=O)CCC(=O)Nc3ccc(Cl)cc3Cl)c(O)[nH]c2cc1Br
InChIInChI=1S/C19H15BrCl2N4O3/c1-9-6-11-15(8-12(9)20)24-19(29)18(11)26-25-17(28)5-4-16(27)23-14-3-2-10(21)7-13(14)22/h2-3,6-8,24,29H,4-5H2,1H3,(H,23,27)/b26-25+
InChIKeyVEMDMDPMCGQSHZ-OCEACIFDSA-N
XLogP6.28
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.16
LogP ≤ 56.28
H-Bond Donors ≤ 53
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-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-nitrophenoxy)acetamide
CID 3480340
N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(2,5-dimethylphenoxy)acetamide
CID 135983081
methyl 4-(2,4-dichloroanilino)-4-oxobutanoate
CID 823383
N-(4-chloro-2-methylphenyl)-N'-(2,4-dichlorophenyl)propanediamide
CID 108955225
2-(2-bromo-4,6-dimethylphenoxy)-N-(2,4-dichlorophenyl)acetamide
CID 23909609
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2,4-dichlorophenyl)acetamide
CID 3380158
3-(4-bromoanilino)-N-(2,4-dichlorophenyl)propanamide
CID 109039266
N-(2,4-dichlorophenyl)propanamide
CID 923083
N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-[4-[(4-chlorophenyl)carbamoylamino]phenoxy]acetamide
CID 172640301
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylacetamide
CID 137118543
methyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate
CID 4928103
3-bromo-N-(2,4-dichlorophenyl)-4-methylbenzamide
CID 1297695

Frequently Asked Questions

What is the IUPAC name of N'-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-N-(2,4-dichlorophenyl)butanediamide?
The IUPAC name of N'-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-N-(2,4-dichlorophenyl)butanediamide (CID 4659580) is N'-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-N-(2,4-dichlorophenyl)butanediamide.
What is the SMILES notation for N'-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-N-(2,4-dichlorophenyl)butanediamide?
The canonical SMILES for N'-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-N-(2,4-dichlorophenyl)butanediamide is Cc1cc2c(/N=N/C(=O)CCC(=O)Nc3ccc(Cl)cc3Cl)c(O)[nH]c2cc1Br.
What is the InChIKey of N'-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-N-(2,4-dichlorophenyl)butanediamide?
The InChIKey is VEMDMDPMCGQSHZ-OCEACIFDSA-N. The full InChI is InChI=1S/C19H15BrCl2N4O3/c1-9-6-11-15(8-12(9)20)24-19(29)18(11)26-25-17(28)5-4-16(27)23-14-3-2-10(21)7-13(14)22/h2-3,6-8,24,29H,4-5H2,1H3,(H,23,27)/b26-25+.
What are the key properties of N'-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-N-(2,4-dichlorophenyl)butanediamide?
N'-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-N-(2,4-dichlorophenyl)butanediamide has a molecular weight of 498.16 g/mol, XLogP of 6.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-N-(2,4-dichlorophenyl)butanediamide is sourced from PubChem (CID 4659580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).