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

IUPAC2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)c1sc(NCC(Cc2c[nH]c3ccccc23)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=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)
InChIKeyMHHRJIGFXXMSPJ-UHFFFAOYSA-N
MW488.44 g/mol
LogP7.08
Rot. Bonds8

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 Name2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-3-yl)propanoic acid
PubChem CID156849373
Molecular FormulaC24H23Cl2N3O2S
Molecular Weight488.44 g/mol
Exact Mass487.09
IUPAC Name2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)c1sc(NCC(Cc2c[nH]c3ccccc23)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=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)
InChIKeyMHHRJIGFXXMSPJ-UHFFFAOYSA-N
XLogP7.08
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).