3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-N-(2-dimethylphosphoryloxyethyl)-N-ethylpropan-1-amine;2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl dihydrogen phosphate

C58H72N6O12P2S2 — CID 161424471

IUPAC3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-N-(2-dimethylphosphoryloxyethyl)-N-ethylpropan-1-amine;2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl dihydrogen phosphate
SMILESCCN(CCCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(C)cc12)CCOP(=O)(O)O.CCN(CCCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(C)cc12)CCOP(C)(C)=O
InChIInChI=1S/C30H38N3O5PS.C28H34N3O7PS/c1-5-33(15-17-38-39(3,4)34)14-7-16-37-27-13-12-25(28-26-18-21(2)20-31-30(26)32-29(27)28)22-8-6-9-24(19-22)40(35,36)23-10-11-23;1-3-31(13-15-38-39(32,33)34)12-5-14-37-25-11-10-23(26-24-16-19(2)18-29-28(24)30-27(25)26)20-6-4-7-22(17-20)40(35,36)21-8-9-21/h6,8-9,12-13,18-20,23H,5,7,10-11,14-17H2,1-4H3,(H,31,32);4,6-7,10-11,16-18,21H,3,5,8-9,12-15H2,1-2H3,(H,29,30)(H2,32,33,34)
InChIKeyVXEDWFDCHCUVGC-UHFFFAOYSA-N
MW1171.33 g/mol
LogP11.10
Rot. Bonds26

About 3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-N-(2-dimethylphosphoryloxyethyl)-N-ethylpropan-1-amine;2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl dihydrogen phosphate

3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-N-(2-dimethylphosphoryloxyethyl)-N-ethylpropan-1-amine;2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl dihydrogen phosphate (PubChem CID 161424471) has the molecular formula C58H72N6O12P2S2 and a molecular weight of 1171.33 g/mol. Its IUPAC name is 3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-N-(2-dimethylphosphoryloxyethyl)-N-ethylpropan-1-amine;2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-N-(2-dimethylphosphoryloxyethyl)-N-ethylpropan-1-amine;2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl dihydrogen phosphate
PubChem CID161424471
Molecular FormulaC58H72N6O12P2S2
Molecular Weight1171.33 g/mol
Exact Mass1170.41
IUPAC Name3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-N-(2-dimethylphosphoryloxyethyl)-N-ethylpropan-1-amine;2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl dihydrogen phosphate
SMILESCCN(CCCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(C)cc12)CCOP(=O)(O)O.CCN(CCCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(C)cc12)CCOP(C)(C)=O
InChIInChI=1S/C30H38N3O5PS.C28H34N3O7PS/c1-5-33(15-17-38-39(3,4)34)14-7-16-37-27-13-12-25(28-26-18-21(2)20-31-30(26)32-29(27)28)22-8-6-9-24(19-22)40(35,36)23-10-11-23;1-3-31(13-15-38-39(32,33)34)12-5-14-37-25-11-10-23(26-24-16-19(2)18-29-28(24)30-27(25)26)20-6-4-7-22(17-20)40(35,36)21-8-9-21/h6,8-9,12-13,18-20,23H,5,7,10-11,14-17H2,1-4H3,(H,31,32);4,6-7,10-11,16-18,21H,3,5,8-9,12-15H2,1-2H3,(H,29,30)(H2,32,33,34)
InChIKeyVXEDWFDCHCUVGC-UHFFFAOYSA-N
XLogP11.10
TPSA243.64 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.33
LogP ≤ 511.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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 3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-N-(2-dimethylphosphoryloxyethyl)-N-ethylpropan-1-amine;2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl dihydrogen phosphate?
The IUPAC name of 3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-N-(2-dimethylphosphoryloxyethyl)-N-ethylpropan-1-amine;2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl dihydrogen phosphate (CID 161424471) is 3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-N-(2-dimethylphosphoryloxyethyl)-N-ethylpropan-1-amine;2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl dihydrogen phosphate.
What is the SMILES notation for 3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-N-(2-dimethylphosphoryloxyethyl)-N-ethylpropan-1-amine;2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl dihydrogen phosphate?
The canonical SMILES for 3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-N-(2-dimethylphosphoryloxyethyl)-N-ethylpropan-1-amine;2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl dihydrogen phosphate is CCN(CCCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(C)cc12)CCOP(=O)(O)O.CCN(CCCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(C)cc12)CCOP(C)(C)=O.
What is the InChIKey of 3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-N-(2-dimethylphosphoryloxyethyl)-N-ethylpropan-1-amine;2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl dihydrogen phosphate?
The InChIKey is VXEDWFDCHCUVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N3O5PS.C28H34N3O7PS/c1-5-33(15-17-38-39(3,4)34)14-7-16-37-27-13-12-25(28-26-18-21(2)20-31-30(26)32-29(27)28)22-8-6-9-24(19-22)40(35,36)23-10-11-23;1-3-31(13-15-38-39(32,33)34)12-5-14-37-25-11-10-23(26-24-16-19(2)18-29-28(24)30-27(25)26)20-6-4-7-22(17-20)40(35,36)21-8-9-21/h6,8-9,12-13,18-20,23H,5,7,10-11,14-17H2,1-4H3,(H,31,32);4,6-7,10-11,16-18,21H,3,5,8-9,12-15H2,1-2H3,(H,29,30)(H2,32,33,34).
What are the key properties of 3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-N-(2-dimethylphosphoryloxyethyl)-N-ethylpropan-1-amine;2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl dihydrogen phosphate?
3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-N-(2-dimethylphosphoryloxyethyl)-N-ethylpropan-1-amine;2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl dihydrogen phosphate has a molecular weight of 1171.33 g/mol, XLogP of 11.10, 26 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-N-(2-dimethylphosphoryloxyethyl)-N-ethylpropan-1-amine;2-[3-[[5-(3-cyclopropylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl dihydrogen phosphate is sourced from PubChem (CID 161424471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).