3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium

C23H18BrN3O5P+ — CID 170700857

IUPAC3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium
SMILESCOc1ccc(C#N)cc1/C=C(\C#N)c1cn(C(=O)OCCC[P+](=O)O)c2ccc(Br)cc12
InChIInChI=1S/C23H17BrN3O5P/c1-31-22-6-3-15(12-25)9-16(22)10-17(13-26)20-14-27(21-5-4-18(24)11-19(20)21)23(28)32-7-2-8-33(29)30/h3-6,9-11,14H,2,7-8H2,1H3/p+1/b17-10+
InChIKeyWFJZFPYAICTWOS-LICLKQGHSA-O
MW527.29 g/mol
LogP5.46
Rot. Bonds7

About 3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium

3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium (PubChem CID 170700857) has the molecular formula C23H18BrN3O5P+ and a molecular weight of 527.29 g/mol. Its IUPAC name is 3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium
PubChem CID170700857
Molecular FormulaC23H18BrN3O5P+
Molecular Weight527.29 g/mol
Exact Mass526.02
IUPAC Name3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium
SMILESCOc1ccc(C#N)cc1/C=C(\C#N)c1cn(C(=O)OCCC[P+](=O)O)c2ccc(Br)cc12
InChIInChI=1S/C23H17BrN3O5P/c1-31-22-6-3-15(12-25)9-16(22)10-17(13-26)20-14-27(21-5-4-18(24)11-19(20)21)23(28)32-7-2-8-33(29)30/h3-6,9-11,14H,2,7-8H2,1H3/p+1/b17-10+
InChIKeyWFJZFPYAICTWOS-LICLKQGHSA-O
XLogP5.46
TPSA125.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.29
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium with MolForge

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Launch Full Analysis

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
(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
[[2-[5-bromo-3-[(Z)-2-(5-cyano-2-methoxyphenyl)-1-isocyanoethenyl]indol-1-yl]-2-oxoethoxy]-hydroxyphosphoryl] hydrogen phosphate
CID 123295437
3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]benzonitrile
CID 2243607
(E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336401
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
3-[(Z)-2-(5-bromo-1H-indol-3-yl)-2-cyanoethenyl]-4-hydroxybenzonitrile
CID 90203858
3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile
CID 87293148
3-(5-bromo-2-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135499037
(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 5291027
(Z)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 92971882

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium?
The IUPAC name of 3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium (CID 170700857) is 3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium.
What is the SMILES notation for 3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium?
The canonical SMILES for 3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium is COc1ccc(C#N)cc1/C=C(\C#N)c1cn(C(=O)OCCC[P+](=O)O)c2ccc(Br)cc12.
What is the InChIKey of 3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium?
The InChIKey is WFJZFPYAICTWOS-LICLKQGHSA-O. The full InChI is InChI=1S/C23H17BrN3O5P/c1-31-22-6-3-15(12-25)9-16(22)10-17(13-26)20-14-27(21-5-4-18(24)11-19(20)21)23(28)32-7-2-8-33(29)30/h3-6,9-11,14H,2,7-8H2,1H3/p+1/b17-10+.
What are the key properties of 3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium?
3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium has a molecular weight of 527.29 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-3-[(Z)-1-cyano-2-(5-cyano-2-methoxyphenyl)ethenyl]indole-1-carbonyl]oxypropyl-hydroxy-oxophosphanium is sourced from PubChem (CID 170700857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).