2-[7-(3,5-dimethyltriazol-4-yl)-5-heptan-4-ylpyrido[3,2-b]indol-3-yl]propan-2-ol

C25H33N5O — CID 122688433

IUPAC2-[7-(3,5-dimethyltriazol-4-yl)-5-heptan-4-ylpyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCCCC(CCC)n1c2cc(-c3c(C)nnn3C)ccc2c2ncc(C(C)(C)O)cc21
InChIInChI=1S/C25H33N5O/c1-7-9-19(10-8-2)30-21-13-17(24-16(3)27-28-29(24)6)11-12-20(21)23-22(30)14-18(15-26-23)25(4,5)31/h11-15,19,31H,7-10H2,1-6H3
InChIKeyBYKUNWJVGBOJOR-UHFFFAOYSA-N
MW419.57 g/mol
LogP5.66
Rot. Bonds7

About 2-[7-(3,5-dimethyltriazol-4-yl)-5-heptan-4-ylpyrido[3,2-b]indol-3-yl]propan-2-ol

2-[7-(3,5-dimethyltriazol-4-yl)-5-heptan-4-ylpyrido[3,2-b]indol-3-yl]propan-2-ol (PubChem CID 122688433) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[7-(3,5-dimethyltriazol-4-yl)-5-heptan-4-ylpyrido[3,2-b]indol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[7-(3,5-dimethyltriazol-4-yl)-5-heptan-4-ylpyrido[3,2-b]indol-3-yl]propan-2-ol
PubChem CID122688433
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name2-[7-(3,5-dimethyltriazol-4-yl)-5-heptan-4-ylpyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCCCC(CCC)n1c2cc(-c3c(C)nnn3C)ccc2c2ncc(C(C)(C)O)cc21
InChIInChI=1S/C25H33N5O/c1-7-9-19(10-8-2)30-21-13-17(24-16(3)27-28-29(24)6)11-12-20(21)23-22(30)14-18(15-26-23)25(4,5)31/h11-15,19,31H,7-10H2,1-6H3
InChIKeyBYKUNWJVGBOJOR-UHFFFAOYSA-N
XLogP5.66
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,5-dimethyltriazol-4-yl)-5-heptan-4-ylpyrido[3,2-b]indol-3-yl]propan-2-ol?
The IUPAC name of 2-[7-(3,5-dimethyltriazol-4-yl)-5-heptan-4-ylpyrido[3,2-b]indol-3-yl]propan-2-ol (CID 122688433) is 2-[7-(3,5-dimethyltriazol-4-yl)-5-heptan-4-ylpyrido[3,2-b]indol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[7-(3,5-dimethyltriazol-4-yl)-5-heptan-4-ylpyrido[3,2-b]indol-3-yl]propan-2-ol?
The canonical SMILES for 2-[7-(3,5-dimethyltriazol-4-yl)-5-heptan-4-ylpyrido[3,2-b]indol-3-yl]propan-2-ol is CCCC(CCC)n1c2cc(-c3c(C)nnn3C)ccc2c2ncc(C(C)(C)O)cc21.
What is the InChIKey of 2-[7-(3,5-dimethyltriazol-4-yl)-5-heptan-4-ylpyrido[3,2-b]indol-3-yl]propan-2-ol?
The InChIKey is BYKUNWJVGBOJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-7-9-19(10-8-2)30-21-13-17(24-16(3)27-28-29(24)6)11-12-20(21)23-22(30)14-18(15-26-23)25(4,5)31/h11-15,19,31H,7-10H2,1-6H3.
What are the key properties of 2-[7-(3,5-dimethyltriazol-4-yl)-5-heptan-4-ylpyrido[3,2-b]indol-3-yl]propan-2-ol?
2-[7-(3,5-dimethyltriazol-4-yl)-5-heptan-4-ylpyrido[3,2-b]indol-3-yl]propan-2-ol has a molecular weight of 419.57 g/mol, XLogP of 5.66, 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-heptan-4-ylpyrido[3,2-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 122688433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).