2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate

C28H31F3N3O7PS — CID 25019568

IUPAC2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate
SMILESCc1cnc2[nH]c3c(OCCCN(CCOP(=O)(O)O)CC(F)(F)F)ccc(-c4cccc(S(=O)(=O)C5CC5)c4)c3c2c1
InChIInChI=1S/C28H31F3N3O7PS/c1-18-14-23-25-22(19-4-2-5-21(15-19)43(38,39)20-6-7-20)8-9-24(26(25)33-27(23)32-16-18)40-12-3-10-34(17-28(29,30)31)11-13-41-42(35,36)37/h2,4-5,8-9,14-16,20H,3,6-7,10-13,17H2,1H3,(H,32,33)(H2,35,36,37)
InChIKeyOPDIFMFLUNZANX-UHFFFAOYSA-N
MW641.60 g/mol
LogP5.37
Rot. Bonds13

About 2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate

2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate (PubChem CID 25019568) has the molecular formula C28H31F3N3O7PS and a molecular weight of 641.60 g/mol. Its IUPAC name is 2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate
PubChem CID25019568
Molecular FormulaC28H31F3N3O7PS
Molecular Weight641.60 g/mol
Exact Mass641.16
IUPAC Name2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate
SMILESCc1cnc2[nH]c3c(OCCCN(CCOP(=O)(O)O)CC(F)(F)F)ccc(-c4cccc(S(=O)(=O)C5CC5)c4)c3c2c1
InChIInChI=1S/C28H31F3N3O7PS/c1-18-14-23-25-22(19-4-2-5-21(15-19)43(38,39)20-6-7-20)8-9-24(26(25)33-27(23)32-16-18)40-12-3-10-34(17-28(29,30)31)11-13-41-42(35,36)37/h2,4-5,8-9,14-16,20H,3,6-7,10-13,17H2,1H3,(H,32,33)(H2,35,36,37)
InChIKeyOPDIFMFLUNZANX-UHFFFAOYSA-N
XLogP5.37
TPSA142.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.60
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate?
The IUPAC name of 2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate (CID 25019568) is 2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate is Cc1cnc2[nH]c3c(OCCCN(CCOP(=O)(O)O)CC(F)(F)F)ccc(-c4cccc(S(=O)(=O)C5CC5)c4)c3c2c1.
What is the InChIKey of 2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate?
The InChIKey is OPDIFMFLUNZANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N3O7PS/c1-18-14-23-25-22(19-4-2-5-21(15-19)43(38,39)20-6-7-20)8-9-24(26(25)33-27(23)32-16-18)40-12-3-10-34(17-28(29,30)31)11-13-41-42(35,36)37/h2,4-5,8-9,14-16,20H,3,6-7,10-13,17H2,1H3,(H,32,33)(H2,35,36,37).
What are the key properties of 2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate?
2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate has a molecular weight of 641.60 g/mol, XLogP of 5.37, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 25019568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).