2-[[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxy-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate

C26H29ClF2N3O7PS — CID 90877328

IUPAC2-[[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxy-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate
SMILESCCN(CCOP(=O)(O)O)C(F)(F)CCOn1c2cccc(-c3cccc(S(=O)(=O)CC)c3)c2c2cc(Cl)cnc21
InChIInChI=1S/C26H29ClF2N3O7PS/c1-3-31(12-14-39-40(33,34)35)26(28,29)11-13-38-32-23-10-6-9-21(24(23)22-16-19(27)17-30-25(22)32)18-7-5-8-20(15-18)41(36,37)4-2/h5-10,15-17H,3-4,11-14H2,1-2H3,(H2,33,34,35)
InChIKeyCROVKJJPOONMAF-UHFFFAOYSA-N
MW632.02 g/mol
LogP5.15
Rot. Bonds13

About 2-[[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxy-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate

2-[[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxy-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate (PubChem CID 90877328) has the molecular formula C26H29ClF2N3O7PS and a molecular weight of 632.02 g/mol. Its IUPAC name is 2-[[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxy-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxy-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate
PubChem CID90877328
Molecular FormulaC26H29ClF2N3O7PS
Molecular Weight632.02 g/mol
Exact Mass631.11
IUPAC Name2-[[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxy-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate
SMILESCCN(CCOP(=O)(O)O)C(F)(F)CCOn1c2cccc(-c3cccc(S(=O)(=O)CC)c3)c2c2cc(Cl)cnc21
InChIInChI=1S/C26H29ClF2N3O7PS/c1-3-31(12-14-39-40(33,34)35)26(28,29)11-13-38-32-23-10-6-9-21(24(23)22-16-19(27)17-30-25(22)32)18-7-5-8-20(15-18)41(36,37)4-2/h5-10,15-17H,3-4,11-14H2,1-2H3,(H2,33,34,35)
InChIKeyCROVKJJPOONMAF-UHFFFAOYSA-N
XLogP5.15
TPSA131.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.02
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxy-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate?
The IUPAC name of 2-[[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxy-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate (CID 90877328) is 2-[[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxy-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxy-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxy-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate is CCN(CCOP(=O)(O)O)C(F)(F)CCOn1c2cccc(-c3cccc(S(=O)(=O)CC)c3)c2c2cc(Cl)cnc21.
What is the InChIKey of 2-[[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxy-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate?
The InChIKey is CROVKJJPOONMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N3O7PS/c1-3-31(12-14-39-40(33,34)35)26(28,29)11-13-38-32-23-10-6-9-21(24(23)22-16-19(27)17-30-25(22)32)18-7-5-8-20(15-18)41(36,37)4-2/h5-10,15-17H,3-4,11-14H2,1-2H3,(H2,33,34,35).
What are the key properties of 2-[[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxy-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate?
2-[[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxy-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate has a molecular weight of 632.02 g/mol, XLogP of 5.15, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxy-1,1-difluoropropyl]-ethylamino]ethyl dihydrogen phosphate is sourced from PubChem (CID 90877328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).