5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(5,5,5-trifluoropentyl)-9H-pyrido[2,3-b]indole-7-carboxamide

C27H28F3N3O3S — CID 70925127

IUPAC5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(5,5,5-trifluoropentyl)-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCCS(=O)(=O)c1cccc(-c2cc(C(=O)NCCCCC(F)(F)F)c(C)c3[nH]c4ncc(C)cc4c23)c1
InChIInChI=1S/C27H28F3N3O3S/c1-4-37(35,36)19-9-7-8-18(13-19)21-14-20(26(34)31-11-6-5-10-27(28,29)30)17(3)24-23(21)22-12-16(2)15-32-25(22)33-24/h7-9,12-15H,4-6,10-11H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyOBERMEYFZOFURU-UHFFFAOYSA-N
MW531.60 g/mol
LogP6.26
Rot. Bonds8

About 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(5,5,5-trifluoropentyl)-9H-pyrido[2,3-b]indole-7-carboxamide

5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(5,5,5-trifluoropentyl)-9H-pyrido[2,3-b]indole-7-carboxamide (PubChem CID 70925127) has the molecular formula C27H28F3N3O3S and a molecular weight of 531.60 g/mol. Its IUPAC name is 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(5,5,5-trifluoropentyl)-9H-pyrido[2,3-b]indole-7-carboxamide.

Molecular Properties

Compound Name5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(5,5,5-trifluoropentyl)-9H-pyrido[2,3-b]indole-7-carboxamide
PubChem CID70925127
Molecular FormulaC27H28F3N3O3S
Molecular Weight531.60 g/mol
Exact Mass531.18
IUPAC Name5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(5,5,5-trifluoropentyl)-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCCS(=O)(=O)c1cccc(-c2cc(C(=O)NCCCCC(F)(F)F)c(C)c3[nH]c4ncc(C)cc4c23)c1
InChIInChI=1S/C27H28F3N3O3S/c1-4-37(35,36)19-9-7-8-18(13-19)21-14-20(26(34)31-11-6-5-10-27(28,29)30)17(3)24-23(21)22-12-16(2)15-32-25(22)33-24/h7-9,12-15H,4-6,10-11H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyOBERMEYFZOFURU-UHFFFAOYSA-N
XLogP6.26
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(5,5,5-trifluoropentyl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The IUPAC name of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(5,5,5-trifluoropentyl)-9H-pyrido[2,3-b]indole-7-carboxamide (CID 70925127) is 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(5,5,5-trifluoropentyl)-9H-pyrido[2,3-b]indole-7-carboxamide.
What is the SMILES notation for 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(5,5,5-trifluoropentyl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The canonical SMILES for 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(5,5,5-trifluoropentyl)-9H-pyrido[2,3-b]indole-7-carboxamide is CCS(=O)(=O)c1cccc(-c2cc(C(=O)NCCCCC(F)(F)F)c(C)c3[nH]c4ncc(C)cc4c23)c1.
What is the InChIKey of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(5,5,5-trifluoropentyl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The InChIKey is OBERMEYFZOFURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O3S/c1-4-37(35,36)19-9-7-8-18(13-19)21-14-20(26(34)31-11-6-5-10-27(28,29)30)17(3)24-23(21)22-12-16(2)15-32-25(22)33-24/h7-9,12-15H,4-6,10-11H2,1-3H3,(H,31,34)(H,32,33).
What are the key properties of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(5,5,5-trifluoropentyl)-9H-pyrido[2,3-b]indole-7-carboxamide?
5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(5,5,5-trifluoropentyl)-9H-pyrido[2,3-b]indole-7-carboxamide has a molecular weight of 531.60 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(5,5,5-trifluoropentyl)-9H-pyrido[2,3-b]indole-7-carboxamide is sourced from PubChem (CID 70925127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).