3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-indol-4-ylmethyl)amino]propanoic acid

C₂₅H₂₅Cl₂N₃O₂S — CID 156849350

About 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-indol-4-ylmethyl)amino]propanoic acid

3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-indol-4-ylmethyl)amino]propanoic acid (PubChem CID 156849350) has the molecular formula C₂₅H₂₅Cl₂N₃O₂S and a molecular weight of 502.47 g/mol. Its IUPAC name is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-indol-4-ylmethyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-indol-4-ylmethyl)amino]propanoic acid
• PubChem CID: 156849350
• Molecular Formula: C₂₅H₂₅Cl₂N₃O₂S
• Molecular Weight: 502.47 g/mol
• Exact Mass: 501.10
• IUPAC Name: 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-indol-4-ylmethyl)amino]propanoic acid
• SMILES: CC(C)Cc1sc(N(CCC(=O)O)Cc2cccc3[nH]ccc23)nc1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H25Cl2N3O2S/c1-15(2)12-22-24(16-6-7-19(26)20(27)13-16)29-25(33-22)30(11-9-23(31)32)14-17-4-3-5-21-18(17)8-10-28-21/h3-8,10,13,15,28H,9,11-12,14H2,1-2H3,(H,31,32)
• InChIKey: YQEWTANVNFHMAR-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-indol-4-ylmethyl)amino]propanoic acid (CID 156849350) is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-indol-4-ylmethyl)amino]propanoic acid.

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

The canonical SMILES for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-indol-4-ylmethyl)amino]propanoic acid is CC(C)Cc1sc(N(CCC(=O)O)Cc2cccc3[nH]ccc23)nc1-c1ccc(Cl)c(Cl)c1.

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

The InChIKey is YQEWTANVNFHMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O2S/c1-15(2)12-22-24(16-6-7-19(26)20(27)13-16)29-25(33-22)30(11-9-23(31)32)14-17-4-3-5-21-18(17)8-10-28-21/h3-8,10,13,15,28H,9,11-12,14H2,1-2H3,(H,31,32).

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

3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-indol-4-ylmethyl)amino]propanoic acid has a molecular weight of 502.47 g/mol, XLogP of 7.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-indol-4-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 156849350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156849350 — identifiers, structure, computed properties (public domain)

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