6-N,9-dimethyl-2-N-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine

C19H19F3N4 — CID 53494314

IUPAC6-N,9-dimethyl-2-N-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine
SMILESCNC1CCc2c(c3ccc(Nc4cc(F)c(F)c(F)c4)nc3n2C)C1
InChIInChI=1S/C19H19F3N4/c1-23-10-3-5-16-13(7-10)12-4-6-17(25-19(12)26(16)2)24-11-8-14(20)18(22)15(21)9-11/h4,6,8-10,23H,3,5,7H2,1-2H3,(H,24,25)
InChIKeyLRTUDWVIQHCLHU-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.81
Rot. Bonds3

About 6-N,9-dimethyl-2-N-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine

6-N,9-dimethyl-2-N-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine (PubChem CID 53494314) has the molecular formula C19H19F3N4 and a molecular weight of 360.38 g/mol. Its IUPAC name is 6-N,9-dimethyl-2-N-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine.

Molecular Properties

Compound Name6-N,9-dimethyl-2-N-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine
PubChem CID53494314
Molecular FormulaC19H19F3N4
Molecular Weight360.38 g/mol
Exact Mass360.16
IUPAC Name6-N,9-dimethyl-2-N-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine
SMILESCNC1CCc2c(c3ccc(Nc4cc(F)c(F)c(F)c4)nc3n2C)C1
InChIInChI=1S/C19H19F3N4/c1-23-10-3-5-16-13(7-10)12-4-6-17(25-19(12)26(16)2)24-11-8-14(20)18(22)15(21)9-11/h4,6,8-10,23H,3,5,7H2,1-2H3,(H,24,25)
InChIKeyLRTUDWVIQHCLHU-UHFFFAOYSA-N
XLogP3.81
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N,9-dimethyl-2-N-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine?
The IUPAC name of 6-N,9-dimethyl-2-N-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine (CID 53494314) is 6-N,9-dimethyl-2-N-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine.
What is the SMILES notation for 6-N,9-dimethyl-2-N-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine?
The canonical SMILES for 6-N,9-dimethyl-2-N-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine is CNC1CCc2c(c3ccc(Nc4cc(F)c(F)c(F)c4)nc3n2C)C1.
What is the InChIKey of 6-N,9-dimethyl-2-N-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine?
The InChIKey is LRTUDWVIQHCLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4/c1-23-10-3-5-16-13(7-10)12-4-6-17(25-19(12)26(16)2)24-11-8-14(20)18(22)15(21)9-11/h4,6,8-10,23H,3,5,7H2,1-2H3,(H,24,25).
What are the key properties of 6-N,9-dimethyl-2-N-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine?
6-N,9-dimethyl-2-N-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine has a molecular weight of 360.38 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,9-dimethyl-2-N-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine is sourced from PubChem (CID 53494314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).