6-(5-heptan-4-yl-3-propan-2-yl-1H-indol-2-yl)-8-methyl-[1,2,4]triazolo[1,5-a]pyridine;propanoic acid

C28H38N4O2 — CID 145431911

IUPAC6-(5-heptan-4-yl-3-propan-2-yl-1H-indol-2-yl)-8-methyl-[1,2,4]triazolo[1,5-a]pyridine;propanoic acid
SMILESCCC(=O)O.CCCC(CCC)c1ccc2[nH]c(-c3cc(C)c4ncnn4c3)c(C(C)C)c2c1
InChIInChI=1S/C25H32N4.C3H6O2/c1-6-8-18(9-7-2)19-10-11-22-21(13-19)23(16(3)4)24(28-22)20-12-17(5)25-26-15-27-29(25)14-20;1-2-3(4)5/h10-16,18,28H,6-9H2,1-5H3;2H2,1H3,(H,4,5)
InChIKeyRKMZDQNXXSLHTA-UHFFFAOYSA-N
MW462.64 g/mol
LogP7.47
Rot. Bonds8

About 6-(5-heptan-4-yl-3-propan-2-yl-1H-indol-2-yl)-8-methyl-[1,2,4]triazolo[1,5-a]pyridine;propanoic acid

6-(5-heptan-4-yl-3-propan-2-yl-1H-indol-2-yl)-8-methyl-[1,2,4]triazolo[1,5-a]pyridine;propanoic acid (PubChem CID 145431911) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 6-(5-heptan-4-yl-3-propan-2-yl-1H-indol-2-yl)-8-methyl-[1,2,4]triazolo[1,5-a]pyridine;propanoic acid.

Molecular Properties

Compound Name6-(5-heptan-4-yl-3-propan-2-yl-1H-indol-2-yl)-8-methyl-[1,2,4]triazolo[1,5-a]pyridine;propanoic acid
PubChem CID145431911
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name6-(5-heptan-4-yl-3-propan-2-yl-1H-indol-2-yl)-8-methyl-[1,2,4]triazolo[1,5-a]pyridine;propanoic acid
SMILESCCC(=O)O.CCCC(CCC)c1ccc2[nH]c(-c3cc(C)c4ncnn4c3)c(C(C)C)c2c1
InChIInChI=1S/C25H32N4.C3H6O2/c1-6-8-18(9-7-2)19-10-11-22-21(13-19)23(16(3)4)24(28-22)20-12-17(5)25-26-15-27-29(25)14-20;1-2-3(4)5/h10-16,18,28H,6-9H2,1-5H3;2H2,1H3,(H,4,5)
InChIKeyRKMZDQNXXSLHTA-UHFFFAOYSA-N
XLogP7.47
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-heptan-4-yl-3-propan-2-yl-1H-indol-2-yl)-8-methyl-[1,2,4]triazolo[1,5-a]pyridine;propanoic acid?
The IUPAC name of 6-(5-heptan-4-yl-3-propan-2-yl-1H-indol-2-yl)-8-methyl-[1,2,4]triazolo[1,5-a]pyridine;propanoic acid (CID 145431911) is 6-(5-heptan-4-yl-3-propan-2-yl-1H-indol-2-yl)-8-methyl-[1,2,4]triazolo[1,5-a]pyridine;propanoic acid.
What is the SMILES notation for 6-(5-heptan-4-yl-3-propan-2-yl-1H-indol-2-yl)-8-methyl-[1,2,4]triazolo[1,5-a]pyridine;propanoic acid?
The canonical SMILES for 6-(5-heptan-4-yl-3-propan-2-yl-1H-indol-2-yl)-8-methyl-[1,2,4]triazolo[1,5-a]pyridine;propanoic acid is CCC(=O)O.CCCC(CCC)c1ccc2[nH]c(-c3cc(C)c4ncnn4c3)c(C(C)C)c2c1.
What is the InChIKey of 6-(5-heptan-4-yl-3-propan-2-yl-1H-indol-2-yl)-8-methyl-[1,2,4]triazolo[1,5-a]pyridine;propanoic acid?
The InChIKey is RKMZDQNXXSLHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4.C3H6O2/c1-6-8-18(9-7-2)19-10-11-22-21(13-19)23(16(3)4)24(28-22)20-12-17(5)25-26-15-27-29(25)14-20;1-2-3(4)5/h10-16,18,28H,6-9H2,1-5H3;2H2,1H3,(H,4,5).
What are the key properties of 6-(5-heptan-4-yl-3-propan-2-yl-1H-indol-2-yl)-8-methyl-[1,2,4]triazolo[1,5-a]pyridine;propanoic acid?
6-(5-heptan-4-yl-3-propan-2-yl-1H-indol-2-yl)-8-methyl-[1,2,4]triazolo[1,5-a]pyridine;propanoic acid has a molecular weight of 462.64 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-heptan-4-yl-3-propan-2-yl-1H-indol-2-yl)-8-methyl-[1,2,4]triazolo[1,5-a]pyridine;propanoic acid is sourced from PubChem (CID 145431911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).