2-[3-[5-(3-cyclopropylsulfonylphenyl)-3-methylpyrido[2,3-b]indol-9-yl]oxypropyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate

C28H31F3N3O7PS — CID 90968134

IUPAC2-[3-[5-(3-cyclopropylsulfonylphenyl)-3-methylpyrido[2,3-b]indol-9-yl]oxypropyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate
SMILESCc1cnc2c(c1)c1c(-c3cccc(S(=O)(=O)C4CC4)c3)cccc1n2OCCCN(CCOP(=O)(O)O)CC(F)(F)F
InChIInChI=1S/C28H31F3N3O7PS/c1-19-15-24-26-23(20-5-2-6-22(16-20)43(38,39)21-9-10-21)7-3-8-25(26)34(27(24)32-17-19)40-13-4-11-33(18-28(29,30)31)12-14-41-42(35,36)37/h2-3,5-8,15-17,21H,4,9-14,18H2,1H3,(H2,35,36,37)
InChIKeyASDOCEATCVFSNM-UHFFFAOYSA-N
MW641.60 g/mol
LogP4.89
Rot. Bonds13

About 2-[3-[5-(3-cyclopropylsulfonylphenyl)-3-methylpyrido[2,3-b]indol-9-yl]oxypropyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate

2-[3-[5-(3-cyclopropylsulfonylphenyl)-3-methylpyrido[2,3-b]indol-9-yl]oxypropyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate (PubChem CID 90968134) has the molecular formula C28H31F3N3O7PS and a molecular weight of 641.60 g/mol. Its IUPAC name is 2-[3-[5-(3-cyclopropylsulfonylphenyl)-3-methylpyrido[2,3-b]indol-9-yl]oxypropyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[3-[5-(3-cyclopropylsulfonylphenyl)-3-methylpyrido[2,3-b]indol-9-yl]oxypropyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate
PubChem CID90968134
Molecular FormulaC28H31F3N3O7PS
Molecular Weight641.60 g/mol
Exact Mass641.16
IUPAC Name2-[3-[5-(3-cyclopropylsulfonylphenyl)-3-methylpyrido[2,3-b]indol-9-yl]oxypropyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate
SMILESCc1cnc2c(c1)c1c(-c3cccc(S(=O)(=O)C4CC4)c3)cccc1n2OCCCN(CCOP(=O)(O)O)CC(F)(F)F
InChIInChI=1S/C28H31F3N3O7PS/c1-19-15-24-26-23(20-5-2-6-22(16-20)43(38,39)21-9-10-21)7-3-8-25(26)34(27(24)32-17-19)40-13-4-11-33(18-28(29,30)31)12-14-41-42(35,36)37/h2-3,5-8,15-17,21H,4,9-14,18H2,1H3,(H2,35,36,37)
InChIKeyASDOCEATCVFSNM-UHFFFAOYSA-N
XLogP4.89
TPSA131.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.60
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methylpyrido[2,3-b]indol-9-yl]oxypropyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate?
The IUPAC name of 2-[3-[5-(3-cyclopropylsulfonylphenyl)-3-methylpyrido[2,3-b]indol-9-yl]oxypropyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate (CID 90968134) is 2-[3-[5-(3-cyclopropylsulfonylphenyl)-3-methylpyrido[2,3-b]indol-9-yl]oxypropyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[3-[5-(3-cyclopropylsulfonylphenyl)-3-methylpyrido[2,3-b]indol-9-yl]oxypropyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[3-[5-(3-cyclopropylsulfonylphenyl)-3-methylpyrido[2,3-b]indol-9-yl]oxypropyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate is Cc1cnc2c(c1)c1c(-c3cccc(S(=O)(=O)C4CC4)c3)cccc1n2OCCCN(CCOP(=O)(O)O)CC(F)(F)F.
What is the InChIKey of 2-[3-[5-(3-cyclopropylsulfonylphenyl)-3-methylpyrido[2,3-b]indol-9-yl]oxypropyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate?
The InChIKey is ASDOCEATCVFSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N3O7PS/c1-19-15-24-26-23(20-5-2-6-22(16-20)43(38,39)21-9-10-21)7-3-8-25(26)34(27(24)32-17-19)40-13-4-11-33(18-28(29,30)31)12-14-41-42(35,36)37/h2-3,5-8,15-17,21H,4,9-14,18H2,1H3,(H2,35,36,37).
What are the key properties of 2-[3-[5-(3-cyclopropylsulfonylphenyl)-3-methylpyrido[2,3-b]indol-9-yl]oxypropyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate?
2-[3-[5-(3-cyclopropylsulfonylphenyl)-3-methylpyrido[2,3-b]indol-9-yl]oxypropyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate has a molecular weight of 641.60 g/mol, XLogP of 4.89, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(3-cyclopropylsulfonylphenyl)-3-methylpyrido[2,3-b]indol-9-yl]oxypropyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 90968134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).