2-[ethyl-[4-[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]-3,3-difluorobutyl]amino]ethyl dihydrogen phosphate

C28H34F2N3O6PS — CID 162556275

IUPAC2-[ethyl-[4-[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]-3,3-difluorobutyl]amino]ethyl dihydrogen phosphate
SMILESCCN(CCOP(=O)(O)O)CCC(F)(F)Cc1ccc(-c2cccc(S(=O)(=O)CC)c2)c2c1[nH]c1ncc(C)cc12
InChIInChI=1S/C28H34F2N3O6PS/c1-4-33(13-14-39-40(34,35)36)12-11-28(29,30)17-21-9-10-23(20-7-6-8-22(16-20)41(37,38)5-2)25-24-15-19(3)18-31-27(24)32-26(21)25/h6-10,15-16,18H,4-5,11-14,17H2,1-3H3,(H,31,32)(H2,34,35,36)
InChIKeyYNUXFEGEUBORMC-UHFFFAOYSA-N
MW609.63 g/mol
LogP5.48
Rot. Bonds13

About 2-[ethyl-[4-[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]-3,3-difluorobutyl]amino]ethyl dihydrogen phosphate

2-[ethyl-[4-[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]-3,3-difluorobutyl]amino]ethyl dihydrogen phosphate (PubChem CID 162556275) has the molecular formula C28H34F2N3O6PS and a molecular weight of 609.63 g/mol. Its IUPAC name is 2-[ethyl-[4-[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]-3,3-difluorobutyl]amino]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[ethyl-[4-[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]-3,3-difluorobutyl]amino]ethyl dihydrogen phosphate
PubChem CID162556275
Molecular FormulaC28H34F2N3O6PS
Molecular Weight609.63 g/mol
Exact Mass609.19
IUPAC Name2-[ethyl-[4-[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]-3,3-difluorobutyl]amino]ethyl dihydrogen phosphate
SMILESCCN(CCOP(=O)(O)O)CCC(F)(F)Cc1ccc(-c2cccc(S(=O)(=O)CC)c2)c2c1[nH]c1ncc(C)cc12
InChIInChI=1S/C28H34F2N3O6PS/c1-4-33(13-14-39-40(34,35)36)12-11-28(29,30)17-21-9-10-23(20-7-6-8-22(16-20)41(37,38)5-2)25-24-15-19(3)18-31-27(24)32-26(21)25/h6-10,15-16,18H,4-5,11-14,17H2,1-3H3,(H,31,32)(H2,34,35,36)
InChIKeyYNUXFEGEUBORMC-UHFFFAOYSA-N
XLogP5.48
TPSA132.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[4-[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]-3,3-difluorobutyl]amino]ethyl dihydrogen phosphate?
The IUPAC name of 2-[ethyl-[4-[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]-3,3-difluorobutyl]amino]ethyl dihydrogen phosphate (CID 162556275) is 2-[ethyl-[4-[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]-3,3-difluorobutyl]amino]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[ethyl-[4-[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]-3,3-difluorobutyl]amino]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[ethyl-[4-[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]-3,3-difluorobutyl]amino]ethyl dihydrogen phosphate is CCN(CCOP(=O)(O)O)CCC(F)(F)Cc1ccc(-c2cccc(S(=O)(=O)CC)c2)c2c1[nH]c1ncc(C)cc12.
What is the InChIKey of 2-[ethyl-[4-[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]-3,3-difluorobutyl]amino]ethyl dihydrogen phosphate?
The InChIKey is YNUXFEGEUBORMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N3O6PS/c1-4-33(13-14-39-40(34,35)36)12-11-28(29,30)17-21-9-10-23(20-7-6-8-22(16-20)41(37,38)5-2)25-24-15-19(3)18-31-27(24)32-26(21)25/h6-10,15-16,18H,4-5,11-14,17H2,1-3H3,(H,31,32)(H2,34,35,36).
What are the key properties of 2-[ethyl-[4-[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]-3,3-difluorobutyl]amino]ethyl dihydrogen phosphate?
2-[ethyl-[4-[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]-3,3-difluorobutyl]amino]ethyl dihydrogen phosphate has a molecular weight of 609.63 g/mol, XLogP of 5.48, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[4-[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]-3,3-difluorobutyl]amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 162556275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).