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

C25H27F6N5O — CID 122688443

IUPAC2-[7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1ccc2c3ncc(C(C)(C)O)cc3n(C(CCC(F)(F)F)CCC(F)(F)F)c2c1
InChIInChI=1S/C25H27F6N5O/c1-14-22(35(4)34-33-14)15-5-6-18-19(11-15)36(20-12-16(23(2,3)37)13-32-21(18)20)17(7-9-24(26,27)28)8-10-25(29,30)31/h5-6,11-13,17,37H,7-10H2,1-4H3
InChIKeyISXUTJCMNLZVSH-UHFFFAOYSA-N
MW527.51 g/mol
LogP6.75
Rot. Bonds7

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

2-[7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol (PubChem CID 122688443) has the molecular formula C25H27F6N5O and a molecular weight of 527.51 g/mol. Its IUPAC name is 2-[7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol
PubChem CID122688443
Molecular FormulaC25H27F6N5O
Molecular Weight527.51 g/mol
Exact Mass527.21
IUPAC Name2-[7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1ccc2c3ncc(C(C)(C)O)cc3n(C(CCC(F)(F)F)CCC(F)(F)F)c2c1
InChIInChI=1S/C25H27F6N5O/c1-14-22(35(4)34-33-14)15-5-6-18-19(11-15)36(20-12-16(23(2,3)37)13-32-21(18)20)17(7-9-24(26,27)28)8-10-25(29,30)31/h5-6,11-13,17,37H,7-10H2,1-4H3
InChIKeyISXUTJCMNLZVSH-UHFFFAOYSA-N
XLogP6.75
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol?
The IUPAC name of 2-[7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol (CID 122688443) is 2-[7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol?
The canonical SMILES for 2-[7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol is Cc1nnn(C)c1-c1ccc2c3ncc(C(C)(C)O)cc3n(C(CCC(F)(F)F)CCC(F)(F)F)c2c1.
What is the InChIKey of 2-[7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol?
The InChIKey is ISXUTJCMNLZVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N5O/c1-14-22(35(4)34-33-14)15-5-6-18-19(11-15)36(20-12-16(23(2,3)37)13-32-21(18)20)17(7-9-24(26,27)28)8-10-25(29,30)31/h5-6,11-13,17,37H,7-10H2,1-4H3.
What are the key properties of 2-[7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol?
2-[7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol has a molecular weight of 527.51 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,5-dimethyltriazol-4-yl)-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 122688443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).