methyl 3-[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]cyclohexyl]propanoate

C28H34N4O2 — CID 161420317

About methyl 3-[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]cyclohexyl]propanoate

methyl 3-[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]cyclohexyl]propanoate (PubChem CID 161420317) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is methyl 3-[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]cyclohexyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]cyclohexyl]propanoate
• PubChem CID: 161420317
• Molecular Formula: C28H34N4O2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.27
• IUPAC Name: methyl 3-[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]cyclohexyl]propanoate
• SMILES: COC(=O)CCC1CCC(c2ccc3[nH]c(-c4cc(C)c5ncnn5c4)c(C(C)C)c3c2)CC1
• InChI: InChI=1S/C28H34N4O2/c1-17(2)26-23-14-21(20-8-5-19(6-9-20)7-12-25(33)34-4)10-11-24(23)31-27(26)22-13-18(3)28-29-16-30-32(28)15-22/h10-11,13-17,19-20,31H,5-9,12H2,1-4H3
• InChIKey: VWQJFSLTVZBHNY-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]cyclohexyl]propanoate?

The IUPAC name of methyl 3-[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]cyclohexyl]propanoate (CID 161420317) is methyl 3-[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]cyclohexyl]propanoate.

What is the SMILES notation for methyl 3-[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]cyclohexyl]propanoate?

The canonical SMILES for methyl 3-[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]cyclohexyl]propanoate is COC(=O)CCC1CCC(c2ccc3[nH]c(-c4cc(C)c5ncnn5c4)c(C(C)C)c3c2)CC1.

What is the InChIKey of methyl 3-[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]cyclohexyl]propanoate?

The InChIKey is VWQJFSLTVZBHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-17(2)26-23-14-21(20-8-5-19(6-9-20)7-12-25(33)34-4)10-11-24(23)31-27(26)22-13-18(3)28-29-16-30-32(28)15-22/h10-11,13-17,19-20,31H,5-9,12H2,1-4H3.

What are the key properties of methyl 3-[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]cyclohexyl]propanoate?

methyl 3-[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]cyclohexyl]propanoate has a molecular weight of 458.61 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]cyclohexyl]propanoate is sourced from PubChem (CID 161420317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).