2-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl 2-aminopropanoate

C25H27N3O5S — CID 66756342

IUPAC2-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl 2-aminopropanoate
SMILESCCS(=O)(=O)c1cccc(-c2ccc(OCCOC(=O)C(C)N)c3[nH]c4ncc(C)cc4c23)c1
InChIInChI=1S/C25H27N3O5S/c1-4-34(30,31)18-7-5-6-17(13-18)19-8-9-21(32-10-11-33-25(29)16(3)26)23-22(19)20-12-15(2)14-27-24(20)28-23/h5-9,12-14,16H,4,10-11,26H2,1-3H3,(H,27,28)
InChIKeyQFOCZASNXQYIGH-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.75
Rot. Bonds8

About 2-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl 2-aminopropanoate

2-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl 2-aminopropanoate (PubChem CID 66756342) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl 2-aminopropanoate.

Molecular Properties

Compound Name2-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl 2-aminopropanoate
PubChem CID66756342
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name2-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl 2-aminopropanoate
SMILESCCS(=O)(=O)c1cccc(-c2ccc(OCCOC(=O)C(C)N)c3[nH]c4ncc(C)cc4c23)c1
InChIInChI=1S/C25H27N3O5S/c1-4-34(30,31)18-7-5-6-17(13-18)19-8-9-21(32-10-11-33-25(29)16(3)26)23-22(19)20-12-15(2)14-27-24(20)28-23/h5-9,12-14,16H,4,10-11,26H2,1-3H3,(H,27,28)
InChIKeyQFOCZASNXQYIGH-UHFFFAOYSA-N
XLogP3.75
TPSA124.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl 2-aminopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl 2-aminopropanoate?
The IUPAC name of 2-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl 2-aminopropanoate (CID 66756342) is 2-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl 2-aminopropanoate.
What is the SMILES notation for 2-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl 2-aminopropanoate?
The canonical SMILES for 2-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl 2-aminopropanoate is CCS(=O)(=O)c1cccc(-c2ccc(OCCOC(=O)C(C)N)c3[nH]c4ncc(C)cc4c23)c1.
What is the InChIKey of 2-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl 2-aminopropanoate?
The InChIKey is QFOCZASNXQYIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-4-34(30,31)18-7-5-6-17(13-18)19-8-9-21(32-10-11-33-25(29)16(3)26)23-22(19)20-12-15(2)14-27-24(20)28-23/h5-9,12-14,16H,4,10-11,26H2,1-3H3,(H,27,28).
What are the key properties of 2-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl 2-aminopropanoate?
2-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl 2-aminopropanoate has a molecular weight of 481.57 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl 2-aminopropanoate is sourced from PubChem (CID 66756342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).