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

C28H32F2N3O7PS — CID 25019317

IUPAC2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)amino]ethyl dihydrogen phosphate
SMILESCc1cnc2[nH]c3c(OCCCN(CCOP(=O)(O)O)CC(F)F)ccc(-c4cccc(S(=O)(=O)C5CC5)c4)c3c2c1
InChIInChI=1S/C28H32F2N3O7PS/c1-18-14-23-26-22(19-4-2-5-21(15-19)42(37,38)20-6-7-20)8-9-24(27(26)32-28(23)31-16-18)39-12-3-10-33(17-25(29)30)11-13-40-41(34,35)36/h2,4-5,8-9,14-16,20,25H,3,6-7,10-13,17H2,1H3,(H,31,32)(H2,34,35,36)
InChIKeyZRZCAKKXCSDWFL-UHFFFAOYSA-N
MW623.62 g/mol
LogP5.07
Rot. Bonds14

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

2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)amino]ethyl dihydrogen phosphate (PubChem CID 25019317) has the molecular formula C28H32F2N3O7PS and a molecular weight of 623.62 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-difluoroethyl)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-difluoroethyl)amino]ethyl dihydrogen phosphate
PubChem CID25019317
Molecular FormulaC28H32F2N3O7PS
Molecular Weight623.62 g/mol
Exact Mass623.17
IUPAC Name2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)amino]ethyl dihydrogen phosphate
SMILESCc1cnc2[nH]c3c(OCCCN(CCOP(=O)(O)O)CC(F)F)ccc(-c4cccc(S(=O)(=O)C5CC5)c4)c3c2c1
InChIInChI=1S/C28H32F2N3O7PS/c1-18-14-23-26-22(19-4-2-5-21(15-19)42(37,38)20-6-7-20)8-9-24(27(26)32-28(23)31-16-18)39-12-3-10-33(17-25(29)30)11-13-40-41(34,35)36/h2,4-5,8-9,14-16,20,25H,3,6-7,10-13,17H2,1H3,(H,31,32)(H2,34,35,36)
InChIKeyZRZCAKKXCSDWFL-UHFFFAOYSA-N
XLogP5.07
TPSA142.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.62
LogP ≤ 55.07
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-difluoroethyl)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-difluoroethyl)amino]ethyl dihydrogen phosphate (CID 25019317) is 2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)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-difluoroethyl)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-difluoroethyl)amino]ethyl dihydrogen phosphate is Cc1cnc2[nH]c3c(OCCCN(CCOP(=O)(O)O)CC(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-difluoroethyl)amino]ethyl dihydrogen phosphate?
The InChIKey is ZRZCAKKXCSDWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N3O7PS/c1-18-14-23-26-22(19-4-2-5-21(15-19)42(37,38)20-6-7-20)8-9-24(27(26)32-28(23)31-16-18)39-12-3-10-33(17-25(29)30)11-13-40-41(34,35)36/h2,4-5,8-9,14-16,20,25H,3,6-7,10-13,17H2,1H3,(H,31,32)(H2,34,35,36).
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-difluoroethyl)amino]ethyl dihydrogen phosphate?
2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)amino]ethyl dihydrogen phosphate has a molecular weight of 623.62 g/mol, XLogP of 5.07, 14 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-difluoroethyl)amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 25019317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).