2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-yl)propanoic acid

C25H25Cl2N3O2S — CID 156849052

IUPAC2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-yl)propanoic acid
SMILESCC(C)Cc1sc(NCC(Cc2cccc3cc[nH]c23)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H25Cl2N3O2S/c1-14(2)10-21-23(17-6-7-19(26)20(27)12-17)30-25(33-21)29-13-18(24(31)32)11-16-5-3-4-15-8-9-28-22(15)16/h3-9,12,14,18,28H,10-11,13H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyQNFPLFKOUKEALE-UHFFFAOYSA-N
MW502.47 g/mol
LogP7.15
Rot. Bonds9

About 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-yl)propanoic acid

2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-yl)propanoic acid (PubChem CID 156849052) has the molecular formula C25H25Cl2N3O2S and a molecular weight of 502.47 g/mol. Its IUPAC name is 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-yl)propanoic acid.

Molecular Properties

Compound Name2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-yl)propanoic acid
PubChem CID156849052
Molecular FormulaC25H25Cl2N3O2S
Molecular Weight502.47 g/mol
Exact Mass501.10
IUPAC Name2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-yl)propanoic acid
SMILESCC(C)Cc1sc(NCC(Cc2cccc3cc[nH]c23)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H25Cl2N3O2S/c1-14(2)10-21-23(17-6-7-19(26)20(27)12-17)30-25(33-21)29-13-18(24(31)32)11-16-5-3-4-15-8-9-28-22(15)16/h3-9,12,14,18,28H,10-11,13H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyQNFPLFKOUKEALE-UHFFFAOYSA-N
XLogP7.15
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-yl)propanoic acid?
The IUPAC name of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-yl)propanoic acid (CID 156849052) is 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-yl)propanoic acid.
What is the SMILES notation for 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-yl)propanoic acid?
The canonical SMILES for 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-yl)propanoic acid is CC(C)Cc1sc(NCC(Cc2cccc3cc[nH]c23)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-yl)propanoic acid?
The InChIKey is QNFPLFKOUKEALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O2S/c1-14(2)10-21-23(17-6-7-19(26)20(27)12-17)30-25(33-21)29-13-18(24(31)32)11-16-5-3-4-15-8-9-28-22(15)16/h3-9,12,14,18,28H,10-11,13H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-yl)propanoic acid?
2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-yl)propanoic acid has a molecular weight of 502.47 g/mol, XLogP of 7.15, 9 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-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-yl)propanoic acid is sourced from PubChem (CID 156849052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).