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

C24H23Cl2N3O2S — CID 156848943

IUPAC2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-yl)propanoic acid
SMILESCC(C)c1sc(NCC(Cc2cccc3cc[nH]c23)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H23Cl2N3O2S/c1-13(2)22-21(16-6-7-18(25)19(26)11-16)29-24(32-22)28-12-17(23(30)31)10-15-5-3-4-14-8-9-27-20(14)15/h3-9,11,13,17,27H,10,12H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyZHCTYVDEONKQEK-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-7-yl)propanoic acid

2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-yl)propanoic acid (PubChem CID 156848943) 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-7-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-7-yl)propanoic acid
PubChem CID156848943
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-7-yl)propanoic acid
SMILESCC(C)c1sc(NCC(Cc2cccc3cc[nH]c23)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H23Cl2N3O2S/c1-13(2)22-21(16-6-7-18(25)19(26)11-16)29-24(32-22)28-12-17(23(30)31)10-15-5-3-4-14-8-9-27-20(14)15/h3-9,11,13,17,27H,10,12H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyZHCTYVDEONKQEK-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

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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-7-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-7-yl)propanoic acid (CID 156848943) is 2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-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-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-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-7-yl)propanoic acid is CC(C)c1sc(NCC(Cc2cccc3cc[nH]c23)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-7-yl)propanoic acid?
The InChIKey is ZHCTYVDEONKQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O2S/c1-13(2)22-21(16-6-7-18(25)19(26)11-16)29-24(32-22)28-12-17(23(30)31)10-15-5-3-4-14-8-9-27-20(14)15/h3-9,11,13,17,27H,10,12H2,1-2H3,(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-7-yl)propanoic acid?
2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(1H-indol-7-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-7-yl)propanoic acid is sourced from PubChem (CID 156848943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).