ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-phenyldiazenylindole-3-carboxylate

C24H19BrClN3O3 — CID 135539117

IUPACethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-phenyldiazenylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2cccc(Cl)c2)c2cc(Br)c(O)c(/N=N/c3ccccc3)c12
InChIInChI=1S/C24H19BrClN3O3/c1-3-32-24(31)20-14(2)29(17-11-7-8-15(26)12-17)19-13-18(25)23(30)22(21(19)20)28-27-16-9-5-4-6-10-16/h4-13,30H,3H2,1-2H3/b28-27+
InChIKeyABSSBUWCRBQPIT-BYYHNAKLSA-N
MW512.79 g/mol
LogP7.65
Rot. Bonds5

About ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-phenyldiazenylindole-3-carboxylate

ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-phenyldiazenylindole-3-carboxylate (PubChem CID 135539117) has the molecular formula C24H19BrClN3O3 and a molecular weight of 512.79 g/mol. Its IUPAC name is ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-phenyldiazenylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-phenyldiazenylindole-3-carboxylate
PubChem CID135539117
Molecular FormulaC24H19BrClN3O3
Molecular Weight512.79 g/mol
Exact Mass511.03
IUPAC Nameethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-phenyldiazenylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2cccc(Cl)c2)c2cc(Br)c(O)c(/N=N/c3ccccc3)c12
InChIInChI=1S/C24H19BrClN3O3/c1-3-32-24(31)20-14(2)29(17-11-7-8-15(26)12-17)19-13-18(25)23(30)22(21(19)20)28-27-16-9-5-4-6-10-16/h4-13,30H,3H2,1-2H3/b28-27+
InChIKeyABSSBUWCRBQPIT-BYYHNAKLSA-N
XLogP7.65
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.79
LogP ≤ 57.65
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

ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 10481289
ethyl 6-bromo-5-hydroxy-4-(methoxycarbonylamino)-2-methyl-1-phenylindole-3-carboxylate
CID 1040352
ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 1253698
ethyl 6-bromo-1-(4-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 10029188
ethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate
CID 23992877
ethyl 4-hydroxy-2-methyl-5-nitroso-1-phenylbenzo[g]indole-3-carboxylate
CID 15420181
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid
CID 87437248
ethyl 1-(3-chlorophenyl)-5-[2-[(3,5-dimethylpyrazol-1-yl)amino]-2-oxoethoxy]-2-methylindole-3-carboxylate
CID 10624582
ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 162639245
ethyl 4-bromo-5-(3-chlorophenyl)-1-phenylpyrazole-3-carboxylate
CID 67032370
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(N-methylanilino)methyl]indole-3-carboxylate
CID 14741272
ethyl 7-chloro-3-methyl-1-oxo-2-phenyl-5H-pyrido[4,3-b]indole-4-carboxylate
CID 46702478

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-phenyldiazenylindole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-phenyldiazenylindole-3-carboxylate (CID 135539117) is ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-phenyldiazenylindole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-phenyldiazenylindole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-phenyldiazenylindole-3-carboxylate is CCOC(=O)c1c(C)n(-c2cccc(Cl)c2)c2cc(Br)c(O)c(/N=N/c3ccccc3)c12.
What is the InChIKey of ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-phenyldiazenylindole-3-carboxylate?
The InChIKey is ABSSBUWCRBQPIT-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H19BrClN3O3/c1-3-32-24(31)20-14(2)29(17-11-7-8-15(26)12-17)19-13-18(25)23(30)22(21(19)20)28-27-16-9-5-4-6-10-16/h4-13,30H,3H2,1-2H3/b28-27+.
What are the key properties of ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-phenyldiazenylindole-3-carboxylate?
ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-phenyldiazenylindole-3-carboxylate has a molecular weight of 512.79 g/mol, XLogP of 7.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-phenyldiazenylindole-3-carboxylate is sourced from PubChem (CID 135539117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).