N-[5-bromo-1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide

C25H30BrClN4O3 — CID 2321334

IUPACN-[5-bromo-1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCCN(CC)Cn1c(O)c(/N=N/C(=O)COc2cc(C)c(Cl)cc2C(C)C)c2cc(Br)ccc21
InChIInChI=1S/C25H30BrClN4O3/c1-6-30(7-2)14-31-21-9-8-17(26)11-19(21)24(25(31)33)29-28-23(32)13-34-22-10-16(5)20(27)12-18(22)15(3)4/h8-12,15,33H,6-7,13-14H2,1-5H3/b29-28+
InChIKeyWJPBHAUWZZTGSD-ZQHSETAFSA-N
MW549.90 g/mol
LogP7.18
Rot. Bonds9

About N-[5-bromo-1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide

N-[5-bromo-1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 2321334) has the molecular formula C25H30BrClN4O3 and a molecular weight of 549.90 g/mol. Its IUPAC name is N-[5-bromo-1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[5-bromo-1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide
PubChem CID2321334
Molecular FormulaC25H30BrClN4O3
Molecular Weight549.90 g/mol
Exact Mass548.12
IUPAC NameN-[5-bromo-1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCCN(CC)Cn1c(O)c(/N=N/C(=O)COc2cc(C)c(Cl)cc2C(C)C)c2cc(Br)ccc21
InChIInChI=1S/C25H30BrClN4O3/c1-6-30(7-2)14-31-21-9-8-17(26)11-19(21)24(25(31)33)29-28-23(32)13-34-22-10-16(5)20(27)12-18(22)15(3)4/h8-12,15,33H,6-7,13-14H2,1-5H3/b29-28+
InChIKeyWJPBHAUWZZTGSD-ZQHSETAFSA-N
XLogP7.18
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.90
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-1-ethyl-2-hydroxyindol-3-yl)imino-2-(2-bromophenoxy)acetamide
CID 4635264
N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-methylphenoxy)acetamide
CID 135604139
N-(5-bromo-2-hydroxy-1-pentylindol-3-yl)imino-2-(4-bromophenoxy)acetamide
CID 135604171
2-(2-bromophenoxy)-N-(2-hydroxy-5-methyl-1-propylindol-3-yl)iminoacetamide
CID 4501600
N-(5-bromo-2-hydroxy-1-pentylindol-3-yl)imino-2-phenoxyacetamide
CID 135604167
2-(2,4-dichlorophenoxy)-N-[2-hydroxy-5-methyl-1-(3-methylbutyl)indol-3-yl]iminoacetamide
CID 4503375
N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-phenoxyacetamide
CID 135726441
N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[1-(4-bromophenyl)ethylideneamino]oxyacetamide
CID 3617745
N-(5-bromo-2-hydroxy-1-propan-2-ylindol-3-yl)imino-2-naphthalen-1-yloxyacetamide
CID 4635422
5-bromo-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol
CID 135575192
N-(2-hydroxy-1,5-dimethylindol-3-yl)imino-2-(2-methyl-4-propan-2-ylphenoxy)acetamide
CID 1243514
2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-methoxy-1-pentylindol-3-yl)iminoacetamide
CID 4506316

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[5-bromo-1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide (CID 2321334) is N-[5-bromo-1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[5-bromo-1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[5-bromo-1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide is CCN(CC)Cn1c(O)c(/N=N/C(=O)COc2cc(C)c(Cl)cc2C(C)C)c2cc(Br)ccc21.
What is the InChIKey of N-[5-bromo-1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide?
The InChIKey is WJPBHAUWZZTGSD-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H30BrClN4O3/c1-6-30(7-2)14-31-21-9-8-17(26)11-19(21)24(25(31)33)29-28-23(32)13-34-22-10-16(5)20(27)12-18(22)15(3)4/h8-12,15,33H,6-7,13-14H2,1-5H3/b29-28+.
What are the key properties of N-[5-bromo-1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide?
N-[5-bromo-1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 549.90 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 2321334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).