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

C25H25Cl2N3O2S — CID 156849350

IUPAC3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-indol-4-ylmethyl)amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2cccc3[nH]ccc23)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=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)
InChIKeyYQEWTANVNFHMAR-UHFFFAOYSA-N
MW502.47 g/mol
LogP7.28
Rot. Bonds9

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 Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-indol-4-ylmethyl)amino]propanoic acid
PubChem CID156849350
Molecular FormulaC25H25Cl2N3O2S
Molecular Weight502.47 g/mol
Exact Mass501.10
IUPAC Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(1H-indol-4-ylmethyl)amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2cccc3[nH]ccc23)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=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)
InChIKeyYQEWTANVNFHMAR-UHFFFAOYSA-N
XLogP7.28
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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).