[[2-[5-bromo-3-[(Z)-2-(5-cyano-2-methoxyphenyl)-1-isocyanoethenyl]indol-1-yl]-2-oxoethoxy]-hydroxyphosphoryl] hydrogen phosphate

C21H15BrN3O9P2- — CID 123295437

IUPAC[[2-[5-bromo-3-[(Z)-2-(5-cyano-2-methoxyphenyl)-1-isocyanoethenyl]indol-1-yl]-2-oxoethoxy]-hydroxyphosphoryl] hydrogen phosphate
SMILES[C-]#[N+]/C(=C\c1cc(C#N)ccc1OC)c1cn(C(=O)COP(=O)(O)OP(=O)([O-])O)c2ccc(Br)cc12
InChIInChI=1S/C21H16BrN3O9P2/c1-24-18(8-14-7-13(10-23)3-6-20(14)32-2)17-11-25(19-5-4-15(22)9-16(17)19)21(26)12-33-36(30,31)34-35(27,28)29/h3-9,11H,12H2,2H3,(H,30,31)(H2,27,28,29)/p-1/b18-8-
InChIKeyRVQADICZOMUVJF-LSCVHKIXSA-M
MW595.22 g/mol
LogP3.94
Rot. Bonds8

About [[2-[5-bromo-3-[(Z)-2-(5-cyano-2-methoxyphenyl)-1-isocyanoethenyl]indol-1-yl]-2-oxoethoxy]-hydroxyphosphoryl] hydrogen phosphate

[[2-[5-bromo-3-[(Z)-2-(5-cyano-2-methoxyphenyl)-1-isocyanoethenyl]indol-1-yl]-2-oxoethoxy]-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 123295437) has the molecular formula C21H15BrN3O9P2- and a molecular weight of 595.22 g/mol. Its IUPAC name is [[2-[5-bromo-3-[(Z)-2-(5-cyano-2-methoxyphenyl)-1-isocyanoethenyl]indol-1-yl]-2-oxoethoxy]-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[2-[5-bromo-3-[(Z)-2-(5-cyano-2-methoxyphenyl)-1-isocyanoethenyl]indol-1-yl]-2-oxoethoxy]-hydroxyphosphoryl] hydrogen phosphate
PubChem CID123295437
Molecular FormulaC21H15BrN3O9P2-
Molecular Weight595.22 g/mol
Exact Mass593.95
IUPAC Name[[2-[5-bromo-3-[(Z)-2-(5-cyano-2-methoxyphenyl)-1-isocyanoethenyl]indol-1-yl]-2-oxoethoxy]-hydroxyphosphoryl] hydrogen phosphate
SMILES[C-]#[N+]/C(=C\c1cc(C#N)ccc1OC)c1cn(C(=O)COP(=O)(O)OP(=O)([O-])O)c2ccc(Br)cc12
InChIInChI=1S/C21H16BrN3O9P2/c1-24-18(8-14-7-13(10-23)3-6-20(14)32-2)17-11-25(19-5-4-15(22)9-16(17)19)21(26)12-33-36(30,31)34-35(27,28)29/h3-9,11H,12H2,2H3,(H,30,31)(H2,27,28,29)/p-1/b18-8-
InChIKeyRVQADICZOMUVJF-LSCVHKIXSA-M
XLogP3.94
TPSA175.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.22
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-bromo-3-[1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carboxylate
CID 123505341
3-[2-[5-bromo-1-(2,2-dimethylpropanoyl)indol-3-yl]-2-cyanoethenyl]-4-methoxybenzonitrile
CID 123697082
3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium
CID 170700857
(2R)-2-amino-2-benzyl-4-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-4-oxobutanoic acid;tert-butyl (2R)-5-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 90204686
3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile
CID 87293148
(E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336401
4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile
CID 154720947
5-bromo-N-(4-cyano-2-methoxyphenyl)-2-methylbenzamide
CID 104848978
5-bromo-N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-methoxybenzamide
CID 3902077
3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
CID 119249131
methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate
CID 159710350
(5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate
CID 9201843

Frequently Asked Questions

What is the IUPAC name of [[2-[5-bromo-3-[(Z)-2-(5-cyano-2-methoxyphenyl)-1-isocyanoethenyl]indol-1-yl]-2-oxoethoxy]-hydroxyphosphoryl] hydrogen phosphate?
The IUPAC name of [[2-[5-bromo-3-[(Z)-2-(5-cyano-2-methoxyphenyl)-1-isocyanoethenyl]indol-1-yl]-2-oxoethoxy]-hydroxyphosphoryl] hydrogen phosphate (CID 123295437) is [[2-[5-bromo-3-[(Z)-2-(5-cyano-2-methoxyphenyl)-1-isocyanoethenyl]indol-1-yl]-2-oxoethoxy]-hydroxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [[2-[5-bromo-3-[(Z)-2-(5-cyano-2-methoxyphenyl)-1-isocyanoethenyl]indol-1-yl]-2-oxoethoxy]-hydroxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [[2-[5-bromo-3-[(Z)-2-(5-cyano-2-methoxyphenyl)-1-isocyanoethenyl]indol-1-yl]-2-oxoethoxy]-hydroxyphosphoryl] hydrogen phosphate is [C-]#[N+]/C(=C\c1cc(C#N)ccc1OC)c1cn(C(=O)COP(=O)(O)OP(=O)([O-])O)c2ccc(Br)cc12.
What is the InChIKey of [[2-[5-bromo-3-[(Z)-2-(5-cyano-2-methoxyphenyl)-1-isocyanoethenyl]indol-1-yl]-2-oxoethoxy]-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is RVQADICZOMUVJF-LSCVHKIXSA-M. The full InChI is InChI=1S/C21H16BrN3O9P2/c1-24-18(8-14-7-13(10-23)3-6-20(14)32-2)17-11-25(19-5-4-15(22)9-16(17)19)21(26)12-33-36(30,31)34-35(27,28)29/h3-9,11H,12H2,2H3,(H,30,31)(H2,27,28,29)/p-1/b18-8-.
What are the key properties of [[2-[5-bromo-3-[(Z)-2-(5-cyano-2-methoxyphenyl)-1-isocyanoethenyl]indol-1-yl]-2-oxoethoxy]-hydroxyphosphoryl] hydrogen phosphate?
[[2-[5-bromo-3-[(Z)-2-(5-cyano-2-methoxyphenyl)-1-isocyanoethenyl]indol-1-yl]-2-oxoethoxy]-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 595.22 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[5-bromo-3-[(Z)-2-(5-cyano-2-methoxyphenyl)-1-isocyanoethenyl]indol-1-yl]-2-oxoethoxy]-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 123295437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).