2-[3-(3,5-dimethyltriazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol

C27H27F3N6O — CID 118196492

IUPAC2-[3-(3,5-dimethyltriazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(CCC(F)(F)F)c3ccccn3)c2c1
InChIInChI=1S/C27H27F3N6O/c1-16-25(35(4)34-33-16)17-13-23-24(32-15-17)19-9-8-18(26(2,3)37)14-22(19)36(23)21(10-11-27(28,29)30)20-7-5-6-12-31-20/h5-9,12-15,21,37H,10-11H2,1-4H3
InChIKeySLLZCOXHHAZVEG-UHFFFAOYSA-N
MW508.55 g/mol
LogP5.85
Rot. Bonds6

About 2-[3-(3,5-dimethyltriazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-(3,5-dimethyltriazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 118196492) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyltriazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(3,5-dimethyltriazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID118196492
Molecular FormulaC27H27F3N6O
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC Name2-[3-(3,5-dimethyltriazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(CCC(F)(F)F)c3ccccn3)c2c1
InChIInChI=1S/C27H27F3N6O/c1-16-25(35(4)34-33-16)17-13-23-24(32-15-17)19-9-8-18(26(2,3)37)14-22(19)36(23)21(10-11-27(28,29)30)20-7-5-6-12-31-20/h5-9,12-15,21,37H,10-11H2,1-4H3
InChIKeySLLZCOXHHAZVEG-UHFFFAOYSA-N
XLogP5.85
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 118196492) is 2-[3-(3,5-dimethyltriazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(3,5-dimethyltriazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[3-(3,5-dimethyltriazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(CCC(F)(F)F)c3ccccn3)c2c1.
What is the InChIKey of 2-[3-(3,5-dimethyltriazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is SLLZCOXHHAZVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-16-25(35(4)34-33-16)17-13-23-24(32-15-17)19-9-8-18(26(2,3)37)14-22(19)36(23)21(10-11-27(28,29)30)20-7-5-6-12-31-20/h5-9,12-15,21,37H,10-11H2,1-4H3.
What are the key properties of 2-[3-(3,5-dimethyltriazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[3-(3,5-dimethyltriazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 508.55 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyltriazol-4-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 118196492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).