2-[7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol

C25H26F7N5O — CID 122688408

IUPAC2-[7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cc(F)c2c3ncc(C(C)(C)O)cc3n(C(CCC(F)(F)F)CCC(F)(F)F)c2c1
InChIInChI=1S/C25H26F7N5O/c1-13-22(36(4)35-34-13)14-9-17(26)20-18(10-14)37(19-11-15(23(2,3)38)12-33-21(19)20)16(5-7-24(27,28)29)6-8-25(30,31)32/h9-12,16,38H,5-8H2,1-4H3
InChIKeyAVGMHWWGZUHSRP-UHFFFAOYSA-N
MW545.50 g/mol
LogP6.89
Rot. Bonds7

About 2-[7-(3,5-dimethyltriazol-4-yl)-9-fluoro-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)-9-fluoro-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol (PubChem CID 122688408) has the molecular formula C25H26F7N5O and a molecular weight of 545.50 g/mol. Its IUPAC name is 2-[7-(3,5-dimethyltriazol-4-yl)-9-fluoro-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)-9-fluoro-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol
PubChem CID122688408
Molecular FormulaC25H26F7N5O
Molecular Weight545.50 g/mol
Exact Mass545.20
IUPAC Name2-[7-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cc(F)c2c3ncc(C(C)(C)O)cc3n(C(CCC(F)(F)F)CCC(F)(F)F)c2c1
InChIInChI=1S/C25H26F7N5O/c1-13-22(36(4)35-34-13)14-9-17(26)20-18(10-14)37(19-11-15(23(2,3)38)12-33-21(19)20)16(5-7-24(27,28)29)6-8-25(30,31)32/h9-12,16,38H,5-8H2,1-4H3
InChIKeyAVGMHWWGZUHSRP-UHFFFAOYSA-N
XLogP6.89
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[7-(3,5-dimethyltriazol-4-yl)-9-fluoro-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)-9-fluoro-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)-9-fluoro-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol (CID 122688408) is 2-[7-(3,5-dimethyltriazol-4-yl)-9-fluoro-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)-9-fluoro-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)-9-fluoro-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol is Cc1nnn(C)c1-c1cc(F)c2c3ncc(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)-9-fluoro-5-(1,1,1,7,7,7-hexafluoroheptan-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol?
The InChIKey is AVGMHWWGZUHSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F7N5O/c1-13-22(36(4)35-34-13)14-9-17(26)20-18(10-14)37(19-11-15(23(2,3)38)12-33-21(19)20)16(5-7-24(27,28)29)6-8-25(30,31)32/h9-12,16,38H,5-8H2,1-4H3.
What are the key properties of 2-[7-(3,5-dimethyltriazol-4-yl)-9-fluoro-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)-9-fluoro-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 545.50 g/mol, XLogP of 6.89, 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)-9-fluoro-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 122688408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).