[(Z)-2-amino-3-[3-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethenylamino]prop-2-enyl] dihydrogen phosphate

C29H33N4O6PS — CID 89106021

IUPAC[(Z)-2-amino-3-[3-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethenylamino]prop-2-enyl] dihydrogen phosphate
SMILESC=CN(/C=C(\N)COP(=O)(O)O)CCCOc1ccc(-c2cccc(S(=O)C3CC3)c2)c2c1[nH]c1ncc(C)cc12
InChIInChI=1S/C29H33N4O6PS/c1-3-33(17-21(30)18-39-40(34,35)36)12-5-13-38-26-11-10-24(20-6-4-7-23(15-20)41(37)22-8-9-22)27-25-14-19(2)16-31-29(25)32-28(26)27/h3-4,6-7,10-11,14-17,22H,1,5,8-9,12-13,18,30H2,2H3,(H,31,32)(H2,34,35,36)/b21-17-
InChIKeyFYTAYIPVQHLVGF-FXBPSFAMSA-N
MW596.65 g/mol
LogP5.09
Rot. Bonds13

About [(Z)-2-amino-3-[3-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethenylamino]prop-2-enyl] dihydrogen phosphate

[(Z)-2-amino-3-[3-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethenylamino]prop-2-enyl] dihydrogen phosphate (PubChem CID 89106021) has the molecular formula C29H33N4O6PS and a molecular weight of 596.65 g/mol. Its IUPAC name is [(Z)-2-amino-3-[3-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethenylamino]prop-2-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(Z)-2-amino-3-[3-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethenylamino]prop-2-enyl] dihydrogen phosphate
PubChem CID89106021
Molecular FormulaC29H33N4O6PS
Molecular Weight596.65 g/mol
Exact Mass596.19
IUPAC Name[(Z)-2-amino-3-[3-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethenylamino]prop-2-enyl] dihydrogen phosphate
SMILESC=CN(/C=C(\N)COP(=O)(O)O)CCCOc1ccc(-c2cccc(S(=O)C3CC3)c2)c2c1[nH]c1ncc(C)cc12
InChIInChI=1S/C29H33N4O6PS/c1-3-33(17-21(30)18-39-40(34,35)36)12-5-13-38-26-11-10-24(20-6-4-7-23(15-20)41(37)22-8-9-22)27-25-14-19(2)16-31-29(25)32-28(26)27/h3-4,6-7,10-11,14-17,22H,1,5,8-9,12-13,18,30H2,2H3,(H,31,32)(H2,34,35,36)/b21-17-
InChIKeyFYTAYIPVQHLVGF-FXBPSFAMSA-N
XLogP5.09
TPSA151.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(Z)-2-amino-3-[3-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethenylamino]prop-2-enyl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-amino-3-[3-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethenylamino]prop-2-enyl] dihydrogen phosphate?
The IUPAC name of [(Z)-2-amino-3-[3-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethenylamino]prop-2-enyl] dihydrogen phosphate (CID 89106021) is [(Z)-2-amino-3-[3-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethenylamino]prop-2-enyl] dihydrogen phosphate.
What is the SMILES notation for [(Z)-2-amino-3-[3-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethenylamino]prop-2-enyl] dihydrogen phosphate?
The canonical SMILES for [(Z)-2-amino-3-[3-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethenylamino]prop-2-enyl] dihydrogen phosphate is C=CN(/C=C(\N)COP(=O)(O)O)CCCOc1ccc(-c2cccc(S(=O)C3CC3)c2)c2c1[nH]c1ncc(C)cc12.
What is the InChIKey of [(Z)-2-amino-3-[3-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethenylamino]prop-2-enyl] dihydrogen phosphate?
The InChIKey is FYTAYIPVQHLVGF-FXBPSFAMSA-N. The full InChI is InChI=1S/C29H33N4O6PS/c1-3-33(17-21(30)18-39-40(34,35)36)12-5-13-38-26-11-10-24(20-6-4-7-23(15-20)41(37)22-8-9-22)27-25-14-19(2)16-31-29(25)32-28(26)27/h3-4,6-7,10-11,14-17,22H,1,5,8-9,12-13,18,30H2,2H3,(H,31,32)(H2,34,35,36)/b21-17-.
What are the key properties of [(Z)-2-amino-3-[3-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethenylamino]prop-2-enyl] dihydrogen phosphate?
[(Z)-2-amino-3-[3-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethenylamino]prop-2-enyl] dihydrogen phosphate has a molecular weight of 596.65 g/mol, XLogP of 5.09, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-amino-3-[3-[[5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethenylamino]prop-2-enyl] dihydrogen phosphate is sourced from PubChem (CID 89106021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).