2-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol

C28H31F2N3O2S — CID 143666390

IUPAC2-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol
SMILESCCN(CCCOc1ccc(-c2cccc(SC3CC3)c2)c2c1[nH]c1ncc(C)cc12)C(F)(F)CO
InChIInChI=1S/C28H31F2N3O2S/c1-3-33(28(29,30)17-34)12-5-13-35-24-11-10-22(19-6-4-7-21(15-19)36-20-8-9-20)25-23-14-18(2)16-31-27(23)32-26(24)25/h4,6-7,10-11,14-16,20,34H,3,5,8-9,12-13,17H2,1-2H3,(H,31,32)
InChIKeyGAWDSCGHNUSWCF-UHFFFAOYSA-N
MW511.64 g/mol
LogP6.62
Rot. Bonds11

About 2-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol

2-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol (PubChem CID 143666390) has the molecular formula C28H31F2N3O2S and a molecular weight of 511.64 g/mol. Its IUPAC name is 2-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol.

Molecular Properties

Compound Name2-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol
PubChem CID143666390
Molecular FormulaC28H31F2N3O2S
Molecular Weight511.64 g/mol
Exact Mass511.21
IUPAC Name2-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol
SMILESCCN(CCCOc1ccc(-c2cccc(SC3CC3)c2)c2c1[nH]c1ncc(C)cc12)C(F)(F)CO
InChIInChI=1S/C28H31F2N3O2S/c1-3-33(28(29,30)17-34)12-5-13-35-24-11-10-22(19-6-4-7-21(15-19)36-20-8-9-20)25-23-14-18(2)16-31-27(23)32-26(24)25/h4,6-7,10-11,14-16,20,34H,3,5,8-9,12-13,17H2,1-2H3,(H,31,32)
InChIKeyGAWDSCGHNUSWCF-UHFFFAOYSA-N
XLogP6.62
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol?
The IUPAC name of 2-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol (CID 143666390) is 2-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol.
What is the SMILES notation for 2-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol?
The canonical SMILES for 2-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol is CCN(CCCOc1ccc(-c2cccc(SC3CC3)c2)c2c1[nH]c1ncc(C)cc12)C(F)(F)CO.
What is the InChIKey of 2-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol?
The InChIKey is GAWDSCGHNUSWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O2S/c1-3-33(28(29,30)17-34)12-5-13-35-24-11-10-22(19-6-4-7-21(15-19)36-20-8-9-20)25-23-14-18(2)16-31-27(23)32-26(24)25/h4,6-7,10-11,14-16,20,34H,3,5,8-9,12-13,17H2,1-2H3,(H,31,32).
What are the key properties of 2-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol?
2-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol has a molecular weight of 511.64 g/mol, XLogP of 6.62, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(3-cyclopropylsulfanylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethanol is sourced from PubChem (CID 143666390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).