ethane;2-(1H-indol-5-ylmethyl)-3-[[4-(4-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid

C27H33N3O2S — CID 156849284

About ethane;2-(1H-indol-5-ylmethyl)-3-[[4-(4-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid

ethane;2-(1H-indol-5-ylmethyl)-3-[[4-(4-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 156849284) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is ethane;2-(1H-indol-5-ylmethyl)-3-[[4-(4-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: ethane;2-(1H-indol-5-ylmethyl)-3-[[4-(4-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid
• PubChem CID: 156849284
• Molecular Formula: C27H33N3O2S
• Molecular Weight: 463.65 g/mol
• Exact Mass: 463.23
• IUPAC Name: ethane;2-(1H-indol-5-ylmethyl)-3-[[4-(4-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid
• SMILES: CC.Cc1ccc(-c2nc(NCC(Cc3ccc4[nH]ccc4c3)C(=O)O)sc2C(C)C)cc1
• InChI: InChI=1S/C25H27N3O2S.C2H6/c1-15(2)23-22(18-7-4-16(3)5-8-18)28-25(31-23)27-14-20(24(29)30)13-17-6-9-21-19(12-17)10-11-26-21;1-2/h4-12,15,20,26H,13-14H2,1-3H3,(H,27,28)(H,29,30);1-2H3
• InChIKey: DAKBWMUGHCMCKX-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 78.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.65
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethane;2-(1H-indol-5-ylmethyl)-3-[[4-(4-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?

The IUPAC name of ethane;2-(1H-indol-5-ylmethyl)-3-[[4-(4-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid (CID 156849284) is ethane;2-(1H-indol-5-ylmethyl)-3-[[4-(4-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid.

What is the SMILES notation for ethane;2-(1H-indol-5-ylmethyl)-3-[[4-(4-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?

The canonical SMILES for ethane;2-(1H-indol-5-ylmethyl)-3-[[4-(4-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid is CC.Cc1ccc(-c2nc(NCC(Cc3ccc4[nH]ccc4c3)C(=O)O)sc2C(C)C)cc1.

What is the InChIKey of ethane;2-(1H-indol-5-ylmethyl)-3-[[4-(4-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?

The InChIKey is DAKBWMUGHCMCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S.C2H6/c1-15(2)23-22(18-7-4-16(3)5-8-18)28-25(31-23)27-14-20(24(29)30)13-17-6-9-21-19(12-17)10-11-26-21;1-2/h4-12,15,20,26H,13-14H2,1-3H3,(H,27,28)(H,29,30);1-2H3.

What are the key properties of ethane;2-(1H-indol-5-ylmethyl)-3-[[4-(4-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?

ethane;2-(1H-indol-5-ylmethyl)-3-[[4-(4-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 463.65 g/mol, XLogP of 7.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-(1H-indol-5-ylmethyl)-3-[[4-(4-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 156849284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).