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

C₂₄H₂₃Cl₂N₃O₂S — CID 156849373

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

2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 156849373) has the molecular formula C₂₄H₂₃Cl₂N₃O₂S and a molecular weight of 488.44 g/mol. Its IUPAC name is 2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 156849373
• Molecular Formula: C₂₄H₂₃Cl₂N₃O₂S
• Molecular Weight: 488.44 g/mol
• Exact Mass: 487.09
• IUPAC Name: 2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(C)c1sc(NCC(Cc2c[nH]c3ccccc23)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H23Cl2N3O2S/c1-13(2)22-21(14-7-8-18(25)19(26)10-14)29-24(32-22)28-12-16(23(30)31)9-15-11-27-20-6-4-3-5-17(15)20/h3-8,10-11,13,16,27H,9,12H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: MHHRJIGFXXMSPJ-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 78.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.44
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-3-yl)propanoic acid (CID 156849373) is 2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for 2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-3-yl)propanoic acid is CC(C)c1sc(NCC(Cc2c[nH]c3ccccc23)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.

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

The InChIKey is MHHRJIGFXXMSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O2S/c1-13(2)22-21(14-7-8-18(25)19(26)10-14)29-24(32-22)28-12-16(23(30)31)9-15-11-27-20-6-4-3-5-17(15)20/h3-8,10-11,13,16,27H,9,12H2,1-2H3,(H,28,29)(H,30,31).

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

2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 488.44 g/mol, XLogP of 7.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 156849373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156849373 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.