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

C27H29ClF2N3O7PS — CID 25019565

IUPAC2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)amino]ethyl dihydrogen phosphate
SMILESO=P(O)(O)OCCN(CCCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12)CC(F)F
InChIInChI=1S/C27H29ClF2N3O7PS/c28-18-14-22-25-21(17-3-1-4-20(13-17)42(37,38)19-5-6-19)7-8-23(26(25)32-27(22)31-15-18)39-11-2-9-33(16-24(29)30)10-12-40-41(34,35)36/h1,3-4,7-8,13-15,19,24H,2,5-6,9-12,16H2,(H,31,32)(H2,34,35,36)
InChIKeyJJUMSVGREXVAHE-UHFFFAOYSA-N
MW644.03 g/mol
LogP5.42
Rot. Bonds14

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

2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)amino]ethyl dihydrogen phosphate (PubChem CID 25019565) has the molecular formula C27H29ClF2N3O7PS and a molecular weight of 644.03 g/mol. Its IUPAC name is 2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)amino]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)amino]ethyl dihydrogen phosphate
PubChem CID25019565
Molecular FormulaC27H29ClF2N3O7PS
Molecular Weight644.03 g/mol
Exact Mass643.11
IUPAC Name2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)amino]ethyl dihydrogen phosphate
SMILESO=P(O)(O)OCCN(CCCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12)CC(F)F
InChIInChI=1S/C27H29ClF2N3O7PS/c28-18-14-22-25-21(17-3-1-4-20(13-17)42(37,38)19-5-6-19)7-8-23(26(25)32-27(22)31-15-18)39-11-2-9-33(16-24(29)30)10-12-40-41(34,35)36/h1,3-4,7-8,13-15,19,24H,2,5-6,9-12,16H2,(H,31,32)(H2,34,35,36)
InChIKeyJJUMSVGREXVAHE-UHFFFAOYSA-N
XLogP5.42
TPSA142.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.03
LogP ≤ 55.42
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-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)amino]ethyl dihydrogen phosphate?
The IUPAC name of 2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)amino]ethyl dihydrogen phosphate (CID 25019565) is 2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-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-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)amino]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)amino]ethyl dihydrogen phosphate is O=P(O)(O)OCCN(CCCOc1ccc(-c2cccc(S(=O)(=O)C3CC3)c2)c2c1[nH]c1ncc(Cl)cc12)CC(F)F.
What is the InChIKey of 2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)amino]ethyl dihydrogen phosphate?
The InChIKey is JJUMSVGREXVAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N3O7PS/c28-18-14-22-25-21(17-3-1-4-20(13-17)42(37,38)19-5-6-19)7-8-23(26(25)32-27(22)31-15-18)39-11-2-9-33(16-24(29)30)10-12-40-41(34,35)36/h1,3-4,7-8,13-15,19,24H,2,5-6,9-12,16H2,(H,31,32)(H2,34,35,36).
What are the key properties of 2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)amino]ethyl dihydrogen phosphate?
2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)amino]ethyl dihydrogen phosphate has a molecular weight of 644.03 g/mol, XLogP of 5.42, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-chloro-5-(3-cyclopropylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2-difluoroethyl)amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 25019565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).