(2-bromophenyl)hydrazine;methyl 7-bromo-1H-indole-2-carboxylate;methyl (2E)-2-[(2-bromophenyl)hydrazinylidene]propanoate

C26H26Br3N5O4 — CID 172936573

IUPAC(2-bromophenyl)hydrazine;methyl 7-bromo-1H-indole-2-carboxylate;methyl (2E)-2-[(2-bromophenyl)hydrazinylidene]propanoate
SMILESCOC(=O)/C(C)=N/Nc1ccccc1Br.COC(=O)c1cc2cccc(Br)c2[nH]1.NNc1ccccc1Br
InChIInChI=1S/C10H11BrN2O2.C10H8BrNO2.C6H7BrN2/c1-7(10(14)15-2)12-13-9-6-4-3-5-8(9)11;1-14-10(13)8-5-6-3-2-4-7(11)9(6)12-8;7-5-3-1-2-4-6(5)9-8/h3-6,13H,1-2H3;2-5,12H,1H3;1-4,9H,8H2/b12-7+;;
InChIKeyUZCCOPOPCAAGJL-CURPJKDSSA-N
MW712.24 g/mol
LogP6.86
Rot. Bonds5

About (2-bromophenyl)hydrazine;methyl 7-bromo-1H-indole-2-carboxylate;methyl (2E)-2-[(2-bromophenyl)hydrazinylidene]propanoate

(2-bromophenyl)hydrazine;methyl 7-bromo-1H-indole-2-carboxylate;methyl (2E)-2-[(2-bromophenyl)hydrazinylidene]propanoate (PubChem CID 172936573) has the molecular formula C26H26Br3N5O4 and a molecular weight of 712.24 g/mol. Its IUPAC name is (2-bromophenyl)hydrazine;methyl 7-bromo-1H-indole-2-carboxylate;methyl (2E)-2-[(2-bromophenyl)hydrazinylidene]propanoate.

Molecular Properties

Compound Name(2-bromophenyl)hydrazine;methyl 7-bromo-1H-indole-2-carboxylate;methyl (2E)-2-[(2-bromophenyl)hydrazinylidene]propanoate
PubChem CID172936573
Molecular FormulaC26H26Br3N5O4
Molecular Weight712.24 g/mol
Exact Mass708.95
IUPAC Name(2-bromophenyl)hydrazine;methyl 7-bromo-1H-indole-2-carboxylate;methyl (2E)-2-[(2-bromophenyl)hydrazinylidene]propanoate
SMILESCOC(=O)/C(C)=N/Nc1ccccc1Br.COC(=O)c1cc2cccc(Br)c2[nH]1.NNc1ccccc1Br
InChIInChI=1S/C10H11BrN2O2.C10H8BrNO2.C6H7BrN2/c1-7(10(14)15-2)12-13-9-6-4-3-5-8(9)11;1-14-10(13)8-5-6-3-2-4-7(11)9(6)12-8;7-5-3-1-2-4-6(5)9-8/h3-6,13H,1-2H3;2-5,12H,1H3;1-4,9H,8H2/b12-7+;;
InChIKeyUZCCOPOPCAAGJL-CURPJKDSSA-N
XLogP6.86
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.24
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 7-amino-1H-indole-2-carboxylate
CID 18550972
methyl 7-hydroxy-1H-indole-2-carboxylate
CID 13089718
methyl 7-acetyl-1H-indole-2-carboxylate
CID 130131539
ethyl (2Z)-2-[(3-bromo-2-methylphenyl)hydrazinylidene]propanoate
CID 87613195
methyl 2-(7-bromo-1H-indol-2-yl)-2-hydroxyacetate
CID 115072356
ethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
CID 87843785
ethyl (2E)-2-[(2-bromo-4-methoxyphenyl)hydrazinylidene]propanoate
CID 118341164
methyl 7-bromo-4-methoxy-1H-indole-2-carboxylate
CID 7141912
methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate
CID 117222354
methyl 8-bromocinnoline-3-carboxylate
CID 131494996
methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate
CID 16726758
ethyl 7-methyl-1H-indole-2-carboxylate
CID 1235155

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)hydrazine;methyl 7-bromo-1H-indole-2-carboxylate;methyl (2E)-2-[(2-bromophenyl)hydrazinylidene]propanoate?
The IUPAC name of (2-bromophenyl)hydrazine;methyl 7-bromo-1H-indole-2-carboxylate;methyl (2E)-2-[(2-bromophenyl)hydrazinylidene]propanoate (CID 172936573) is (2-bromophenyl)hydrazine;methyl 7-bromo-1H-indole-2-carboxylate;methyl (2E)-2-[(2-bromophenyl)hydrazinylidene]propanoate.
What is the SMILES notation for (2-bromophenyl)hydrazine;methyl 7-bromo-1H-indole-2-carboxylate;methyl (2E)-2-[(2-bromophenyl)hydrazinylidene]propanoate?
The canonical SMILES for (2-bromophenyl)hydrazine;methyl 7-bromo-1H-indole-2-carboxylate;methyl (2E)-2-[(2-bromophenyl)hydrazinylidene]propanoate is COC(=O)/C(C)=N/Nc1ccccc1Br.COC(=O)c1cc2cccc(Br)c2[nH]1.NNc1ccccc1Br.
What is the InChIKey of (2-bromophenyl)hydrazine;methyl 7-bromo-1H-indole-2-carboxylate;methyl (2E)-2-[(2-bromophenyl)hydrazinylidene]propanoate?
The InChIKey is UZCCOPOPCAAGJL-CURPJKDSSA-N. The full InChI is InChI=1S/C10H11BrN2O2.C10H8BrNO2.C6H7BrN2/c1-7(10(14)15-2)12-13-9-6-4-3-5-8(9)11;1-14-10(13)8-5-6-3-2-4-7(11)9(6)12-8;7-5-3-1-2-4-6(5)9-8/h3-6,13H,1-2H3;2-5,12H,1H3;1-4,9H,8H2/b12-7+;;.
What are the key properties of (2-bromophenyl)hydrazine;methyl 7-bromo-1H-indole-2-carboxylate;methyl (2E)-2-[(2-bromophenyl)hydrazinylidene]propanoate?
(2-bromophenyl)hydrazine;methyl 7-bromo-1H-indole-2-carboxylate;methyl (2E)-2-[(2-bromophenyl)hydrazinylidene]propanoate has a molecular weight of 712.24 g/mol, XLogP of 6.86, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)hydrazine;methyl 7-bromo-1H-indole-2-carboxylate;methyl (2E)-2-[(2-bromophenyl)hydrazinylidene]propanoate is sourced from PubChem (CID 172936573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).